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

C17H18ClN3O2S — CID 1370754

IUPAC(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)Nc3cccc(Cl)c3)c2C(N)=O)C1
InChIInChI=1S/C17H18ClN3O2S/c1-9-5-6-12-13(7-9)24-16(14(12)15(19)22)21-17(23)20-11-4-2-3-10(18)8-11/h2-4,8-9H,5-7H2,1H3,(H2,19,22)(H2,20,21,23)/t9-/m0/s1
InChIKeyIQHOTWXCCUPUSP-VIFPVBQESA-N
MW363.87 g/mol
LogP4.27
Rot. Bonds3

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

(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1370754) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is (6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1370754
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CCc2c(sc(NC(=O)Nc3cccc(Cl)c3)c2C(N)=O)C1
InChIInChI=1S/C17H18ClN3O2S/c1-9-5-6-12-13(7-9)24-16(14(12)15(19)22)21-17(23)20-11-4-2-3-10(18)8-11/h2-4,8-9H,5-7H2,1H3,(H2,19,22)(H2,20,21,23)/t9-/m0/s1
InChIKeyIQHOTWXCCUPUSP-VIFPVBQESA-N
XLogP4.27
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4302373
(6R)-2-[(3-chlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1358661
2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6140292
(6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1011291
2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5116035
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 30554024
2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17461629
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-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1370754) is (6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=O)Nc3cccc(Cl)c3)c2C(N)=O)C1.
What is the InChIKey of (6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is IQHOTWXCCUPUSP-VIFPVBQESA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-9-5-6-12-13(7-9)24-16(14(12)15(19)22)21-17(23)20-11-4-2-3-10(18)8-11/h2-4,8-9H,5-7H2,1H3,(H2,19,22)(H2,20,21,23)/t9-/m0/s1.
What are the key properties of (6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 363.87 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1370754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).