5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide

C15H16ClN3O3S3 — CID 40850586

IUPAC5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H16ClN3O3S3/c1-23-15-17-7-12(16)13(18-15)14(20)19(8-11-3-2-5-24-11)10-4-6-25(21,22)9-10/h2-3,5,7,10H,4,6,8-9H2,1H3/t10-/m1/s1
InChIKeyQEJAFVSHYHLYGC-SNVBAGLBSA-N
MW417.97 g/mol
LogP2.74
Rot. Bonds5

About 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide

5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 40850586) has the molecular formula C15H16ClN3O3S3 and a molecular weight of 417.97 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
PubChem CID40850586
Molecular FormulaC15H16ClN3O3S3
Molecular Weight417.97 g/mol
Exact Mass417.00
IUPAC Name5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H16ClN3O3S3/c1-23-15-17-7-12(16)13(18-15)14(20)19(8-11-3-2-5-24-11)10-4-6-25(21,22)9-10/h2-3,5,7,10H,4,6,8-9H2,1H3/t10-/m1/s1
InChIKeyQEJAFVSHYHLYGC-SNVBAGLBSA-N
XLogP2.74
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.97
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
CID 2979749
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 41057621
N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 39951869
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 7299216
3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 41077888
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3719208
5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40871793
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propan-2-ylsulfanylpyrimidine-4-carboxamide
CID 40776182
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
CID 40850653
N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119581
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40775882
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40870863

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide (CID 40850586) is 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is QEJAFVSHYHLYGC-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16ClN3O3S3/c1-23-15-17-7-12(16)13(18-15)14(20)19(8-11-3-2-5-24-11)10-4-6-25(21,22)9-10/h2-3,5,7,10H,4,6,8-9H2,1H3/t10-/m1/s1.
What are the key properties of 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide?
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 417.97 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 40850586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).