2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H17N3OS — CID 60518739

IUPAC2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2)sc2nc(Cc3c[nH]c4ccccc34)[nH]c(=O)c12
InChIInChI=1S/C22H17N3OS/c1-13-19-21(26)24-18(11-15-12-23-17-10-6-5-9-16(15)17)25-22(19)27-20(13)14-7-3-2-4-8-14/h2-10,12,23H,11H2,1H3,(H,24,25,26)
InChIKeyLPCFIBWINVQOLK-UHFFFAOYSA-N
MW371.47 g/mol
LogP5.03
Rot. Bonds3

About 2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 60518739) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID60518739
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1c(-c2ccccc2)sc2nc(Cc3c[nH]c4ccccc34)[nH]c(=O)c12
InChIInChI=1S/C22H17N3OS/c1-13-19-21(26)24-18(11-15-12-23-17-10-6-5-9-16(15)17)25-22(19)27-20(13)14-7-3-2-4-8-14/h2-10,12,23H,11H2,1H3,(H,24,25,26)
InChIKeyLPCFIBWINVQOLK-UHFFFAOYSA-N
XLogP5.03
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(chloromethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 55025830
2-benzyl-6-(4-fluorophenyl)-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 167495691
ethyl 2-[3-(1H-indol-3-yl)propanoyloxymethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2554630
5-methyl-6-phenyl-2-thiophen-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52693465
4-hydroxy-2-(1H-indol-3-ylmethyl)-1H-pyrimidin-6-one
CID 67282201
2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 79007269
2,5-dimethyl-6-pyridin-4-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 110167649
2-[2-(1H-indol-3-yl)ethyl]-3H-quinazolin-4-one
CID 136903472
ethyl 2-amino-4-methyl-5-phenylthiophene-3-carboxylate;5-methyl-2-methylsulfanyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 159064158
ethyl 2-[(2-chlorophenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2103936
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
5-ethyl-6-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-1H-pyrazin-2-one
CID 57316748

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 60518739) is 2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1c(-c2ccccc2)sc2nc(Cc3c[nH]c4ccccc34)[nH]c(=O)c12.
What is the InChIKey of 2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LPCFIBWINVQOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c1-13-19-21(26)24-18(11-15-12-23-17-10-6-5-9-16(15)17)25-22(19)27-20(13)14-7-3-2-4-8-14/h2-10,12,23H,11H2,1H3,(H,24,25,26).
What are the key properties of 2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 371.47 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethyl)-5-methyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 60518739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).