2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide

C18H19N3O3S3 — CID 42886301

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N3O3S3/c22-17(11-26-18-19-15-5-1-2-6-16(15)20-18)21(10-14-4-3-8-25-14)13-7-9-27(23,24)12-13/h1-6,8,13H,7,9-12H2,(H,19,20)
InChIKeyGIVKPODTODGRRF-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.93
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 42886301) has the molecular formula C18H19N3O3S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID42886301
Molecular FormulaC18H19N3O3S3
Molecular Weight421.57 g/mol
Exact Mass421.06
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19N3O3S3/c22-17(11-26-18-19-15-5-1-2-6-16(15)20-18)21(10-14-4-3-8-25-14)13-7-9-27(23,24)12-13/h1-6,8,13H,7,9-12H2,(H,19,20)
InChIKeyGIVKPODTODGRRF-UHFFFAOYSA-N
XLogP2.93
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40565640
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7374604
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7374599
2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 31903894
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 46519074
N-(1,1-dioxothiolan-3-yl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 154775349
2-(1H-benzimidazol-2-ylsulfanyl)-N-cyclopentyl-N-(furan-2-ylmethyl)acetamide
CID 86982265
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 41290713
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4817976
N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)naphthalene-1-carboxamide
CID 3366243
N-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4818026
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 9198159

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide (CID 42886301) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is O=C(CSc1nc2ccccc2[nH]1)N(Cc1cccs1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is GIVKPODTODGRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S3/c22-17(11-26-18-19-15-5-1-2-6-16(15)20-18)21(10-14-4-3-8-25-14)13-7-9-27(23,24)12-13/h1-6,8,13H,7,9-12H2,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 421.57 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 42886301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).