N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide

C21H23N3O2S2 — CID 55333767

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C21H23N3O2S2/c1-13(2)23-19(25)12-27-17-9-5-4-8-15(17)20(26)24-21-16(11-22)14-7-3-6-10-18(14)28-21/h4-5,8-9,13H,3,6-7,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyMFOPGXWFSDOEIR-UHFFFAOYSA-N
MW413.57 g/mol
LogP4.37
Rot. Bonds6

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide (PubChem CID 55333767) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
PubChem CID55333767
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C21H23N3O2S2/c1-13(2)23-19(25)12-27-17-9-5-4-8-15(17)20(26)24-21-16(11-22)14-7-3-6-10-18(14)28-21/h4-5,8-9,13H,3,6-7,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyMFOPGXWFSDOEIR-UHFFFAOYSA-N
XLogP4.37
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylsulfanylbenzamide
CID 7565003
2-(2-chlorophenyl)sulfanyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 2565403
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)naphthalene-1-carboxamide
CID 924830
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-ethylsulfonylbenzamide
CID 7295162
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
N-[1-[5-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3541698
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 684871

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide (CID 55333767) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide is CC(C)NC(=O)CSc1ccccc1C(=O)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
The InChIKey is MFOPGXWFSDOEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c1-13(2)23-19(25)12-27-17-9-5-4-8-15(17)20(26)24-21-16(11-22)14-7-3-6-10-18(14)28-21/h4-5,8-9,13H,3,6-7,10,12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide has a molecular weight of 413.57 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide is sourced from PubChem (CID 55333767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).