2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide

C21H20ClN3O3S3 — CID 2979749

IUPAC2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
SMILESO=C(c1nc(SCc2ccccc2)ncc1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H20ClN3O3S3/c22-18-11-23-21(30-13-15-5-2-1-3-6-15)24-19(18)20(26)25(12-17-7-4-9-29-17)16-8-10-31(27,28)14-16/h1-7,9,11,16H,8,10,12-14H2
InChIKeySKNWPCFLZCCISJ-UHFFFAOYSA-N
MW494.06 g/mol
LogP4.31
Rot. Bonds7

About 2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide

2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 2979749) has the molecular formula C21H20ClN3O3S3 and a molecular weight of 494.06 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
PubChem CID2979749
Molecular FormulaC21H20ClN3O3S3
Molecular Weight494.06 g/mol
Exact Mass493.04
IUPAC Name2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
SMILESO=C(c1nc(SCc2ccccc2)ncc1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H20ClN3O3S3/c22-18-11-23-21(30-13-15-5-2-1-3-6-15)24-19(18)20(26)25(12-17-7-4-9-29-17)16-8-10-31(27,28)14-16/h1-7,9,11,16H,8,10,12-14H2
InChIKeySKNWPCFLZCCISJ-UHFFFAOYSA-N
XLogP4.31
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide with MolForge

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Related Compounds

5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide
CID 40850586
N-benzyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-2-[(3-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119581
5-chloro-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119450
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-2-ethylsulfanylpyrimidine-4-carboxamide
CID 40850653
N-benzyl-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfonylpyrimidine-4-carboxamide
CID 27317101
N-[(4-tert-butylphenyl)methyl]-5-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40870863
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40775882
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3719208
5-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 41057621
5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-propoxyphenyl)methyl]-2-propylsulfanylpyrimidine-4-carboxamide
CID 40871721
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)naphthalene-1-carboxamide
CID 3366243
N-[(3R)-1,1-dioxothiolan-3-yl]-4-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 7299216

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide (CID 2979749) is 2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide is O=C(c1nc(SCc2ccccc2)ncc1Cl)N(Cc1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is SKNWPCFLZCCISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S3/c22-18-11-23-21(30-13-15-5-2-1-3-6-15)24-19(18)20(26)25(12-17-7-4-9-29-17)16-8-10-31(27,28)14-16/h1-7,9,11,16H,8,10,12-14H2.
What are the key properties of 2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide?
2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 494.06 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-chloro-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 2979749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).