6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide

C20H17ClN4O3S3 — CID 24630087

IUPAC6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)nc1
InChIInChI=1S/C20H17ClN4O3S3/c1-25(2)31(27,28)12-7-8-17(22-9-12)29-11-16-23-19(26)18-14(10-30-20(18)24-16)13-5-3-4-6-15(13)21/h3-10H,11H2,1-2H3,(H,23,24,26)
InChIKeyHYZPJQZILVZBTE-UHFFFAOYSA-N
MW493.04 g/mol
LogP4.24
Rot. Bonds6

About 6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide

6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 24630087) has the molecular formula C20H17ClN4O3S3 and a molecular weight of 493.04 g/mol. Its IUPAC name is 6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide
PubChem CID24630087
Molecular FormulaC20H17ClN4O3S3
Molecular Weight493.04 g/mol
Exact Mass492.02
IUPAC Name6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)nc1
InChIInChI=1S/C20H17ClN4O3S3/c1-25(2)31(27,28)12-7-8-17(22-9-12)29-11-16-23-19(26)18-14(10-30-20(18)24-16)13-5-3-4-6-15(13)21/h3-10H,11H2,1-2H3,(H,23,24,26)
InChIKeyHYZPJQZILVZBTE-UHFFFAOYSA-N
XLogP4.24
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.04
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 51124555
5-(2-chlorophenyl)-2-[(4-methoxyphenyl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 40743352
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
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-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42976450
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
5-(2-chlorophenyl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 30068219
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
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(2-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24629850
5-(2-chlorophenyl)-2-[(4-hydroxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 51112324
5-(2-chlorophenyl)-2-[(4-ethylpiperazin-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42682675

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide (CID 24630087) is 6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide is CN(C)S(=O)(=O)c1ccc(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)nc1.
What is the InChIKey of 6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is HYZPJQZILVZBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3S3/c1-25(2)31(27,28)12-7-8-17(22-9-12)29-11-16-23-19(26)18-14(10-30-20(18)24-16)13-5-3-4-6-15(13)21/h3-10H,11H2,1-2H3,(H,23,24,26).
What are the key properties of 6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide?
6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 493.04 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 24630087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).