2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one

C19H16N4O2S — CID 135447407

IUPAC2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(=O)[nH]c(SCC(=O)c3c[nH]c4ccccc34)nc2n1
InChIInChI=1S/C19H16N4O2S/c1-10-7-11(2)21-17-16(10)18(25)23-19(22-17)26-9-15(24)13-8-20-14-6-4-3-5-12(13)14/h3-8,20H,9H2,1-2H3,(H,21,22,23,25)
InChIKeyXQEJWAOAIQSGRY-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.39
Rot. Bonds4

About 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one

2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135447407) has the molecular formula C19H16N4O2S and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135447407
Molecular FormulaC19H16N4O2S
Molecular Weight364.43 g/mol
Exact Mass364.10
IUPAC Name2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(=O)[nH]c(SCC(=O)c3c[nH]c4ccccc34)nc2n1
InChIInChI=1S/C19H16N4O2S/c1-10-7-11(2)21-17-16(10)18(25)23-19(22-17)26-9-15(24)13-8-20-14-6-4-3-5-12(13)14/h3-8,20H,9H2,1-2H3,(H,21,22,23,25)
InChIKeyXQEJWAOAIQSGRY-UHFFFAOYSA-N
XLogP3.39
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135447407) is 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)c2c(=O)[nH]c(SCC(=O)c3c[nH]c4ccccc34)nc2n1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is XQEJWAOAIQSGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S/c1-10-7-11(2)21-17-16(10)18(25)23-19(22-17)26-9-15(24)13-8-20-14-6-4-3-5-12(13)14/h3-8,20H,9H2,1-2H3,(H,21,22,23,25).
What are the key properties of 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 364.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135447407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).