(6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C16H16ClFN2O3S2 — CID 8505601

IUPAC(6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NS(=O)(=O)c3ccc(Cl)cc3F)c2C(N)=O)C1
InChIInChI=1S/C16H16ClFN2O3S2/c1-8-2-4-10-12(6-8)24-16(14(10)15(19)21)20-25(22,23)13-5-3-9(17)7-11(13)18/h3,5,7-8,20H,2,4,6H2,1H3,(H2,19,21)/t8-/m0/s1
InChIKeyRTRYHCFCIGQDHX-QMMMGPOBSA-N
MW402.90 g/mol
LogP3.57
Rot. Bonds4

About (6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 8505601) has the molecular formula C16H16ClFN2O3S2 and a molecular weight of 402.90 g/mol. Its IUPAC name is (6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID8505601
Molecular FormulaC16H16ClFN2O3S2
Molecular Weight402.90 g/mol
Exact Mass402.03
IUPAC Name(6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NS(=O)(=O)c3ccc(Cl)cc3F)c2C(N)=O)C1
InChIInChI=1S/C16H16ClFN2O3S2/c1-8-2-4-10-12(6-8)24-16(14(10)15(19)21)20-25(22,23)13-5-3-9(17)7-11(13)18/h3,5,7-8,20H,2,4,6H2,1H3,(H2,19,21)/t8-/m0/s1
InChIKeyRTRYHCFCIGQDHX-QMMMGPOBSA-N
XLogP3.57
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_F(1)', 'substructure': 'N/A'}

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Related Compounds

(6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8505546
6-methyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171989
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1370754
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17461629
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
(6R)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41184350
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
(6R)-2-[(4-chlorobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40571708

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 8505601) is (6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NS(=O)(=O)c3ccc(Cl)cc3F)c2C(N)=O)C1.
What is the InChIKey of (6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RTRYHCFCIGQDHX-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H16ClFN2O3S2/c1-8-2-4-10-12(6-8)24-16(14(10)15(19)21)20-25(22,23)13-5-3-9(17)7-11(13)18/h3,5,7-8,20H,2,4,6H2,1H3,(H2,19,21)/t8-/m0/s1.
What are the key properties of (6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 402.90 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 8505601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).