2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C22H24N6OS3 — CID 24623048

IUPAC2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CSc4nnc(N5CCCCC5)n4C4CC4)[nH]c(=O)c23)s1
InChIInChI=1S/C22H24N6OS3/c1-13-5-8-16(32-13)15-11-30-20-18(15)19(29)23-17(24-20)12-31-22-26-25-21(28(22)14-6-7-14)27-9-3-2-4-10-27/h5,8,11,14H,2-4,6-7,9-10,12H2,1H3,(H,23,24,29)
InChIKeyHQOSQWMUBYGJRO-UHFFFAOYSA-N
MW484.68 g/mol
LogP5.23
Rot. Bonds6

About 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 24623048) has the molecular formula C22H24N6OS3 and a molecular weight of 484.68 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID24623048
Molecular FormulaC22H24N6OS3
Molecular Weight484.68 g/mol
Exact Mass484.12
IUPAC Name2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CSc4nnc(N5CCCCC5)n4C4CC4)[nH]c(=O)c23)s1
InChIInChI=1S/C22H24N6OS3/c1-13-5-8-16(32-13)15-11-30-20-18(15)19(29)23-17(24-20)12-31-22-26-25-21(28(22)14-6-7-14)27-9-3-2-4-10-27/h5,8,11,14H,2-4,6-7,9-10,12H2,1H3,(H,23,24,29)
InChIKeyHQOSQWMUBYGJRO-UHFFFAOYSA-N
XLogP5.23
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784587
2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 46687624
5-(5-methylthiophen-2-yl)-2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55535753
2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24630119
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4962319
5-(5-methylthiophen-2-yl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24559064
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 42966842
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137309514
5-(5-methylthiophen-2-yl)-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784675
2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784534
2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784528
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 33336039

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 24623048) is 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(CSc4nnc(N5CCCCC5)n4C4CC4)[nH]c(=O)c23)s1.
What is the InChIKey of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is HQOSQWMUBYGJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS3/c1-13-5-8-16(32-13)15-11-30-20-18(15)19(29)23-17(24-20)12-31-22-26-25-21(28(22)14-6-7-14)27-9-3-2-4-10-27/h5,8,11,14H,2-4,6-7,9-10,12H2,1H3,(H,23,24,29).
What are the key properties of 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 484.68 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24623048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).