N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide

C14H20N2O2S2 — CID 92849847

IUPACN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2
InChIInChI=1S/C14H20N2O2S2/c1-3-4-7-20(17,18)16-14-12(9-15)11-6-5-10(2)8-13(11)19-14/h10,16H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyOLGYCQRSHHLCIX-JTQLQIEISA-N
MW312.46 g/mol
LogP3.29
Rot. Bonds5

About N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide

N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide (PubChem CID 92849847) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide
PubChem CID92849847
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC NameN-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2
InChIInChI=1S/C14H20N2O2S2/c1-3-4-7-20(17,18)16-14-12(9-15)11-6-5-10(2)8-13(11)19-14/h10,16H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyOLGYCQRSHHLCIX-JTQLQIEISA-N
XLogP3.29
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide with MolForge

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Related Compounds

2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpentanamide
CID 61258227
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 103601665
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(ethylamino)propanamide
CID 62835747
4-(4-chlorophenyl)sulfonyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 16800242
2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylpropanamide
CID 61266643
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
(2R)-2-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 54996206
1-amino-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclopropane-1-carboxamide
CID 65465141
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide
CID 43980658
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8907491

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide?
The IUPAC name of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide (CID 92849847) is N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide?
The canonical SMILES for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2.
What is the InChIKey of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide?
The InChIKey is OLGYCQRSHHLCIX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-3-4-7-20(17,18)16-14-12(9-15)11-6-5-10(2)8-13(11)19-14/h10,16H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide?
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide has a molecular weight of 312.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]butane-1-sulfonamide is sourced from PubChem (CID 92849847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).