N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide

C17H24N2O3S2 — CID 71888451

IUPACN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
SMILESCC(C)S(=O)(=O)C(C)C(=O)Nc1sc2c(c1C#N)CCCCCC2
InChIInChI=1S/C17H24N2O3S2/c1-11(2)24(21,22)12(3)16(20)19-17-14(10-18)13-8-6-4-5-7-9-15(13)23-17/h11-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyXNDCGIIIJNZVFO-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.43
Rot. Bonds4

About N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide (PubChem CID 71888451) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
PubChem CID71888451
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC NameN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide
SMILESCC(C)S(=O)(=O)C(C)C(=O)Nc1sc2c(c1C#N)CCCCCC2
InChIInChI=1S/C17H24N2O3S2/c1-11(2)24(21,22)12(3)16(20)19-17-14(10-18)13-8-6-4-5-7-9-15(13)23-17/h11-12H,4-9H2,1-3H3,(H,19,20)
InChIKeyXNDCGIIIJNZVFO-UHFFFAOYSA-N
XLogP3.43
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methoxypropanamide
CID 113225461
2-amino-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentanamide
CID 61260035
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 75414435
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
2-(aminomethyl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-methylbutanamide
CID 65229189
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(ethylamino)-2-methylpropanamide
CID 62839281
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[3-hydroxybutyl(methyl)amino]propanamide
CID 111496764
[(2S)-1-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383050
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-methylsulfonylpropanamide
CID 104520627

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide?
The IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide (CID 71888451) is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide?
The canonical SMILES for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide is CC(C)S(=O)(=O)C(C)C(=O)Nc1sc2c(c1C#N)CCCCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide?
The InChIKey is XNDCGIIIJNZVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c1-11(2)24(21,22)12(3)16(20)19-17-14(10-18)13-8-6-4-5-7-9-15(13)23-17/h11-12H,4-9H2,1-3H3,(H,19,20).
What are the key properties of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide?
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide has a molecular weight of 368.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-propan-2-ylsulfonylpropanamide is sourced from PubChem (CID 71888451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).