2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one

C26H23N5O2S — CID 137049206

IUPAC2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C26H23N5O2S/c1-15-17(6-10-27-22(15)24-29-21-9-13-34-23(21)25(32)30-24)26(33)31-11-7-16(8-12-31)19-14-28-20-5-3-2-4-18(19)20/h2-6,9-10,13-14,16,28H,7-8,11-12H2,1H3,(H,29,30,32)
InChIKeyFSWGAVCOTNGQRX-UHFFFAOYSA-N
MW469.57 g/mol
LogP4.86
Rot. Bonds3

About 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137049206) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137049206
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C26H23N5O2S/c1-15-17(6-10-27-22(15)24-29-21-9-13-34-23(21)25(32)30-24)26(33)31-11-7-16(8-12-31)19-14-28-20-5-3-2-4-18(19)20/h2-6,9-10,13-14,16,28H,7-8,11-12H2,1H3,(H,29,30,32)
InChIKeyFSWGAVCOTNGQRX-UHFFFAOYSA-N
XLogP4.86
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrrolopyridine, 13
CID 16719973
Pyrrolopyridine, 15
CID 16719976
Benzothienopyrimidinone deriv., 15b
CID 135927961
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(4-methyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280239
1-[7-(benzothiophen-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]ethane-1,2-dione
CID 5280241
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280242
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(3-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280243
1-[7-(5-acetyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 5280246
1-(4-benzoylpiperazin-1-yl)-2-[7-(4-methyl-2-thienyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280248
13-(4-Methylphenyl)-10-thia-3,8,13,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,4,6,8,11(16),14-hexaen-12-one
CID 16659645
1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 45486592
1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 45486615

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137049206) is 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)ccnc1-c1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FSWGAVCOTNGQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/c1-15-17(6-10-27-22(15)24-29-21-9-13-34-23(21)25(32)30-24)26(33)31-11-7-16(8-12-31)19-14-28-20-5-3-2-4-18(19)20/h2-6,9-10,13-14,16,28H,7-8,11-12H2,1H3,(H,29,30,32).
What are the key properties of 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 469.57 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-indol-3-yl)piperidine-1-carbonyl]-3-methyl-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137049206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).