N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

C21H20N4OS2 — CID 16518003

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc21
InChIInChI=1S/C21H20N4OS2/c1-2-11-25-17-9-5-4-8-16(17)23-21(25)27-13-19(26)24-20-15(12-22)14-7-3-6-10-18(14)28-20/h2,4-5,8-9H,1,3,6-7,10-11,13H2,(H,24,26)
InChIKeyVNFOCBRBEWUYCB-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.77
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 16518003) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID16518003
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
SMILESC=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc21
InChIInChI=1S/C21H20N4OS2/c1-2-11-25-17-9-5-4-8-16(17)23-21(25)27-13-19(26)24-20-15(12-22)14-7-3-6-10-18(14)28-20/h2,4-5,8-9H,1,3,6-7,10-11,13H2,(H,24,26)
InChIKeyVNFOCBRBEWUYCB-UHFFFAOYSA-N
XLogP4.77
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 40926714
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 16504714
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19728019
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19729895
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 137130244
2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 17302832
2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 19728274
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17270830
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 18283567
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[4-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19722272
2-chloro-N-[(1S)-1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126366597
N-[(1R)-1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126369639

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide (CID 16518003) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc21.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is VNFOCBRBEWUYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-2-11-25-17-9-5-4-8-16(17)23-21(25)27-13-19(26)24-20-15(12-22)14-7-3-6-10-18(14)28-20/h2,4-5,8-9H,1,3,6-7,10-11,13H2,(H,24,26).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 408.55 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 16518003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).