5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

C21H15ClN4O2S2 — CID 42976450

IUPAC5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2nc(SCc3nc4scc(-c5ccccc5Cl)c4c(=O)[nH]3)[nH]c2c1
InChIInChI=1S/C21H15ClN4O2S2/c1-28-11-6-7-15-16(8-11)24-21(23-15)30-10-17-25-19(27)18-13(9-29-20(18)26-17)12-4-2-3-5-14(12)22/h2-9H,10H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyRVSIBUZYUWXYSM-UHFFFAOYSA-N
MW454.96 g/mol
LogP5.48
Rot. Bonds5

About 5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one

5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 42976450) has the molecular formula C21H15ClN4O2S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID42976450
Molecular FormulaC21H15ClN4O2S2
Molecular Weight454.96 g/mol
Exact Mass454.03
IUPAC Name5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc2nc(SCc3nc4scc(-c5ccccc5Cl)c4c(=O)[nH]3)[nH]c2c1
InChIInChI=1S/C21H15ClN4O2S2/c1-28-11-6-7-15-16(8-11)24-21(23-15)30-10-17-25-19(27)18-13(9-29-20(18)26-17)12-4-2-3-5-14(12)22/h2-9H,10H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyRVSIBUZYUWXYSM-UHFFFAOYSA-N
XLogP5.48
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24681456
5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 51124555
5-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30068219
5-(2-chlorophenyl)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 17421901
2-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-3-ethylthieno[3,2-d]pyrimidin-4-one
CID 55574543
5-(2-chlorophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 55869073
6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide
CID 24630087
5-(2-chlorophenyl)-2-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 47007159
5-(2-chlorophenyl)-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 71851985
methyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135600161
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 41224387

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 42976450) is 5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc2nc(SCc3nc4scc(-c5ccccc5Cl)c4c(=O)[nH]3)[nH]c2c1.
What is the InChIKey of 5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RVSIBUZYUWXYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S2/c1-28-11-6-7-15-16(8-11)24-21(23-15)30-10-17-25-19(27)18-13(9-29-20(18)26-17)12-4-2-3-5-14(12)22/h2-9H,10H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of 5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 454.96 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42976450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).