(6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C17H15N3O2S2 — CID 2400893

IUPAC(6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC[C@@H]1CCc2c(sc(NC3=NS(=O)(=O)c4ccccc43)c2C#N)C1
InChIInChI=1S/C17H15N3O2S2/c1-10-6-7-11-13(9-18)17(23-14(11)8-10)19-16-12-4-2-3-5-15(12)24(21,22)20-16/h2-5,10H,6-8H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyPBBVXUZKWVTABX-SNVBAGLBSA-N
MW357.46 g/mol
LogP3.31
Rot. Bonds1

About (6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 2400893) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID2400893
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name(6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC[C@@H]1CCc2c(sc(NC3=NS(=O)(=O)c4ccccc43)c2C#N)C1
InChIInChI=1S/C17H15N3O2S2/c1-10-6-7-11-13(9-18)17(23-14(11)8-10)19-16-12-4-2-3-5-15(12)24(21,22)20-16/h2-5,10H,6-8H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyPBBVXUZKWVTABX-SNVBAGLBSA-N
XLogP3.31
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 856250
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylacetamide
CID 40591216
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-phenylpropanamide
CID 903123
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2257888
2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 6951830
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2,2-diphenylpropanamide
CID 2234711
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-phenylbutanamide
CID 3450918
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,3-diphenylpropanamide
CID 2399681
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-9H-xanthene-9-carboxamide
CID 1221641
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopropanecarboxamide
CID 673484
6-methyl-2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 43968966
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-phenylsulfanylacetamide
CID 730376

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 2400893) is (6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C[C@@H]1CCc2c(sc(NC3=NS(=O)(=O)c4ccccc43)c2C#N)C1.
What is the InChIKey of (6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is PBBVXUZKWVTABX-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-10-6-7-11-13(9-18)17(23-14(11)8-10)19-16-12-4-2-3-5-15(12)24(21,22)20-16/h2-5,10H,6-8H2,1H3,(H,19,20)/t10-/m1/s1.
What are the key properties of (6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 357.46 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 2400893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).