N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide

C15H14ClN3O2S2 — CID 136683850

IUPACN-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)CSC2
InChIInChI=1S/C15H14ClN3O2S2/c1-8-2-3-9(16)4-11(8)17-13(20)7-23-15-18-12-6-22-5-10(12)14(21)19-15/h2-4H,5-7H2,1H3,(H,17,20)(H,18,19,21)
InChIKeyTVCDENJWVAIBAP-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.21
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 136683850) has the molecular formula C15H14ClN3O2S2 and a molecular weight of 367.88 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID136683850
Molecular FormulaC15H14ClN3O2S2
Molecular Weight367.88 g/mol
Exact Mass367.02
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)CSC2
InChIInChI=1S/C15H14ClN3O2S2/c1-8-2-3-9(16)4-11(8)17-13(20)7-23-15-18-12-6-22-5-10(12)14(21)19-15/h2-4H,5-7H2,1H3,(H,17,20)(H,18,19,21)
InChIKeyTVCDENJWVAIBAP-UHFFFAOYSA-N
XLogP3.21
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 136683854
N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 136684229
2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 136683862
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2048600
2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 136683997
N-(4-chlorophenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135773906
N-(2,4-dimethylphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135680917
2-[(3-chlorophenyl)methylsulfanyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136683810
N-(4-chloro-2-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 137119586
N-(3-chloro-2-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135428339
N-(3-fluoro-4-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135680928
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135546879

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 136683850) is N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)[nH]1)CSC2.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is TVCDENJWVAIBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S2/c1-8-2-3-9(16)4-11(8)17-13(20)7-23-15-18-12-6-22-5-10(12)14(21)19-15/h2-4H,5-7H2,1H3,(H,17,20)(H,18,19,21).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 367.88 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 136683850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).