7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one

C43H37N11O4S2 — CID 145342219

IUPAC7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(c2ccccc2)CC1.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H19N5O2S.C21H18N6O2S/c28-21-19-18(24-20(25-21)17-8-4-5-9-23-17)16(14-30-19)22(29)27-12-10-26(11-13-27)15-6-2-1-3-7-15;28-20-18-17(24-19(25-20)16-3-1-2-6-23-16)15(13-30-18)21(29)27-11-9-26(10-12-27)14-4-7-22-8-5-14/h1-9,14H,10-13H2,(H,24,25,28);1-8,13H,9-12H2,(H,24,25,28)
InChIKeyCFBICIPQQZHZCN-UHFFFAOYSA-N
MW835.98 g/mol
LogP5.41
Rot. Bonds6

About 7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one

7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 145342219) has the molecular formula C43H37N11O4S2 and a molecular weight of 835.98 g/mol. Its IUPAC name is 7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID145342219
Molecular FormulaC43H37N11O4S2
Molecular Weight835.98 g/mol
Exact Mass835.25
IUPAC Name7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
SMILESO=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(c2ccccc2)CC1.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C22H19N5O2S.C21H18N6O2S/c28-21-19-18(24-20(25-21)17-8-4-5-9-23-17)16(14-30-19)22(29)27-12-10-26(11-13-27)15-6-2-1-3-7-15;28-20-18-17(24-19(25-20)16-3-1-2-6-23-16)15(13-30-18)21(29)27-11-9-26(10-12-27)14-4-7-22-8-5-14/h1-9,14H,10-13H2,(H,24,25,28);1-8,13H,9-12H2,(H,24,25,28)
InChIKeyCFBICIPQQZHZCN-UHFFFAOYSA-N
XLogP5.41
TPSA177.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.98
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049193
2-[4-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137049240
US10940139, Example 02680
CID 137223309
US10940139, Example 02761
CID 137429435
7-[3-(2-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429342
7-[4-(2,4-difluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429353
7-[3-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429436
7-[4-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429444
7-[3-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429582
7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429782
7-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429790
7-[3-(3-fluorophenyl)piperazine-1-carbonyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429826

Frequently Asked Questions

What is the IUPAC name of 7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one (CID 145342219) is 7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one is O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(c2ccccc2)CC1.O=C(c1csc2c(=O)[nH]c(-c3ccccn3)nc12)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CFBICIPQQZHZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S.C21H18N6O2S/c28-21-19-18(24-20(25-21)17-8-4-5-9-23-17)16(14-30-19)22(29)27-12-10-26(11-13-27)15-6-2-1-3-7-15;28-20-18-17(24-19(25-20)16-3-1-2-6-23-16)15(13-30-18)21(29)27-11-9-26(10-12-27)14-4-7-22-8-5-14/h1-9,14H,10-13H2,(H,24,25,28);1-8,13H,9-12H2,(H,24,25,28).
What are the key properties of 7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one?
7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 835.98 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-phenylpiperazine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one;2-pyridin-2-yl-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 145342219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).