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

C16H17FN2O3S2 — CID 8505546

IUPAC(6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NS(=O)(=O)c3cccc(F)c3)c2C(N)=O)C1
InChIInChI=1S/C16H17FN2O3S2/c1-9-5-6-12-13(7-9)23-16(14(12)15(18)20)19-24(21,22)11-4-2-3-10(17)8-11/h2-4,8-9,19H,5-7H2,1H3,(H2,18,20)/t9-/m0/s1
InChIKeyIYTJXSWWEVMOCV-VIFPVBQESA-N
MW368.46 g/mol
LogP2.91
Rot. Bonds4

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

(6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 8505546) has the molecular formula C16H17FN2O3S2 and a molecular weight of 368.46 g/mol. Its IUPAC name is (6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID8505546
Molecular FormulaC16H17FN2O3S2
Molecular Weight368.46 g/mol
Exact Mass368.07
IUPAC Name(6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NS(=O)(=O)c3cccc(F)c3)c2C(N)=O)C1
InChIInChI=1S/C16H17FN2O3S2/c1-9-5-6-12-13(7-9)23-16(14(12)15(18)20)19-24(21,22)11-4-2-3-10(17)8-11/h2-4,8-9,19H,5-7H2,1H3,(H2,18,20)/t9-/m0/s1
InChIKeyIYTJXSWWEVMOCV-VIFPVBQESA-N
XLogP2.91
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.91
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

6-methyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19171989
(6S)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8505601
(6R)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41184350
methyl 6-methyl-2-(naphthalen-2-ylsulfonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19203350
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17461629
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
(6S)-2-[[2-(4-fluorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7597208
6-methyl-2-[(3-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16833084
(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1370754
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
(6S)-2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41184362

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 8505546) is (6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NS(=O)(=O)c3cccc(F)c3)c2C(N)=O)C1.
What is the InChIKey of (6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is IYTJXSWWEVMOCV-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17FN2O3S2/c1-9-5-6-12-13(7-9)23-16(14(12)15(18)20)19-24(21,22)11-4-2-3-10(17)8-11/h2-4,8-9,19H,5-7H2,1H3,(H2,18,20)/t9-/m0/s1.
What are the key properties of (6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(3-fluorophenyl)sulfonylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 8505546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).