7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C17H18N4OS — CID 24935431

IUPAC7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc2[nH]cc(CN3CCc4c([nH]c(=S)[nH]c4=O)C3)c2c1
InChIInChI=1S/C17H18N4OS/c1-10-2-3-14-13(6-10)11(7-18-14)8-21-5-4-12-15(9-21)19-17(23)20-16(12)22/h2-3,6-7,18H,4-5,8-9H2,1H3,(H2,19,20,22,23)
InChIKeySWPBHRZGYUNNPE-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.78
Rot. Bonds2

About 7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 24935431) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID24935431
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc2[nH]cc(CN3CCc4c([nH]c(=S)[nH]c4=O)C3)c2c1
InChIInChI=1S/C17H18N4OS/c1-10-2-3-14-13(6-10)11(7-18-14)8-21-5-4-12-15(9-21)19-17(23)20-16(12)22/h2-3,6-7,18H,4-5,8-9H2,1H3,(H2,19,20,22,23)
InChIKeySWPBHRZGYUNNPE-UHFFFAOYSA-N
XLogP2.78
TPSA67.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[(5-bromo-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24908017
2-cyclohexyl-7-[(5-methyl-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866680
7-[(2,3-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24931988
7-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24932450
7-[(6-methyl-2-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935599
7-[(2,6-dichloro-3-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935032
5-methyl-3-(piperazin-1-ylmethyl)-1H-indole
CID 82277559
7-[(3-chloro-2-fluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934002
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934442
7-[(5-chloro-1H-indol-3-yl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866613
7-[(5-fluoro-1H-indol-3-yl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866633
3-(1,4-diazepan-1-ylmethyl)-5-methyl-1H-indole
CID 82497500

Frequently Asked Questions

What is the IUPAC name of 7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 24935431) is 7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc2[nH]cc(CN3CCc4c([nH]c(=S)[nH]c4=O)C3)c2c1.
What is the InChIKey of 7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SWPBHRZGYUNNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-10-2-3-14-13(6-10)11(7-18-14)8-21-5-4-12-15(9-21)19-17(23)20-16(12)22/h2-3,6-7,18H,4-5,8-9H2,1H3,(H2,19,20,22,23).
What are the key properties of 7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 326.43 g/mol, XLogP of 2.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methyl-1H-indol-3-yl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 24935431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).