7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

C95H89ClN20O8S4 — CID 161217498

IUPAC7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(c1ccccc1)N1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.Cc1ccc(C2CN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CCN2)cc1.Cc1ccc(CN2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)cc1Cl.Cc1cccc(CN2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)c1
InChIInChI=1S/C24H22ClN5O2S.2C24H23N5O2S.C23H21N5O2S/c1-15-5-6-16(12-18(15)25)13-29-8-10-30(11-9-29)24(32)17-14-33-21-20(17)27-22(28-23(21)31)19-4-2-3-7-26-19;1-16-5-4-6-17(13-16)14-28-9-11-29(12-10-28)24(31)18-15-32-21-20(18)26-22(27-23(21)30)19-7-2-3-8-25-19;1-16(17-7-3-2-4-8-17)28-11-13-29(14-12-28)24(31)18-15-32-21-20(18)26-22(27-23(21)30)19-9-5-6-10-25-19;1-14-5-7-15(8-6-14)18-12-28(11-10-25-18)23(30)16-13-31-20-19(16)26-21(27-22(20)29)17-4-2-3-9-24-17/h2-7,12,14H,8-11,13H2,1H3,(H,27,28,31);2-8,13,15H,9-12,14H2,1H3,(H,26,27,30);2-10,15-16H,11-14H2,1H3,(H,26,27,30);2-9,13,18,25H,10-12H2,1H3,(H,26,27,29)
InChIKeyUXBGPVXGCIJCAR-UHFFFAOYSA-N
MW1802.61 g/mol
LogP13.99
Rot. Bonds15

About 7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one

7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 161217498) has the molecular formula C95H89ClN20O8S4 and a molecular weight of 1802.61 g/mol. Its IUPAC name is 7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID161217498
Molecular FormulaC95H89ClN20O8S4
Molecular Weight1802.61 g/mol
Exact Mass1800.57
IUPAC Name7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC(c1ccccc1)N1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.Cc1ccc(C2CN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CCN2)cc1.Cc1ccc(CN2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)cc1Cl.Cc1cccc(CN2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)c1
InChIInChI=1S/C24H22ClN5O2S.2C24H23N5O2S.C23H21N5O2S/c1-15-5-6-16(12-18(15)25)13-29-8-10-30(11-9-29)24(32)17-14-33-21-20(17)27-22(28-23(21)31)19-4-2-3-7-26-19;1-16-5-4-6-17(13-16)14-28-9-11-29(12-10-28)24(31)18-15-32-21-20(18)26-22(27-23(21)30)19-7-2-3-8-25-19;1-16(17-7-3-2-4-8-17)28-11-13-29(14-12-28)24(31)18-15-32-21-20(18)26-22(27-23(21)30)19-9-5-6-10-25-19;1-14-5-7-15(8-6-14)18-12-28(11-10-25-18)23(30)16-13-31-20-19(16)26-21(27-22(20)29)17-4-2-3-9-24-17/h2-7,12,14H,8-11,13H2,1H3,(H,27,28,31);2-8,13,15H,9-12,14H2,1H3,(H,26,27,30);2-10,15-16H,11-14H2,1H3,(H,26,27,30);2-9,13,18,25H,10-12H2,1H3,(H,26,27,29)
InChIKeyUXBGPVXGCIJCAR-UHFFFAOYSA-N
XLogP13.99
TPSA337.55 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001802.61
LogP ≤ 513.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze 7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one (CID 161217498) is 7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is CC(c1ccccc1)N1CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccccn4)nc23)CC1.Cc1ccc(C2CN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CCN2)cc1.Cc1ccc(CN2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)cc1Cl.Cc1cccc(CN2CCN(C(=O)c3csc4c(=O)[nH]c(-c5ccccn5)nc34)CC2)c1.
What is the InChIKey of 7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is UXBGPVXGCIJCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S.2C24H23N5O2S.C23H21N5O2S/c1-15-5-6-16(12-18(15)25)13-29-8-10-30(11-9-29)24(32)17-14-33-21-20(17)27-22(28-23(21)31)19-4-2-3-7-26-19;1-16-5-4-6-17(13-16)14-28-9-11-29(12-10-28)24(31)18-15-32-21-20(18)26-22(27-23(21)30)19-7-2-3-8-25-19;1-16(17-7-3-2-4-8-17)28-11-13-29(14-12-28)24(31)18-15-32-21-20(18)26-22(27-23(21)30)19-9-5-6-10-25-19;1-14-5-7-15(8-6-14)18-12-28(11-10-25-18)23(30)16-13-31-20-19(16)26-21(27-22(20)29)17-4-2-3-9-24-17/h2-7,12,14H,8-11,13H2,1H3,(H,27,28,31);2-8,13,15H,9-12,14H2,1H3,(H,26,27,30);2-10,15-16H,11-14H2,1H3,(H,26,27,30);2-9,13,18,25H,10-12H2,1H3,(H,26,27,29).
What are the key properties of 7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one?
7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 1802.61 g/mol, XLogP of 13.99, 15 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(3-chloro-4-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[3-(4-methylphenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;7-[4-(1-phenylethyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 161217498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).