(6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H19BrN2O2S — CID 7474822

IUPAC(6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2cccc(Br)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C18H19BrN2O2S/c1-10-6-7-13-14(8-10)24-18(15(13)17(23)20-2)21-16(22)11-4-3-5-12(19)9-11/h3-5,9-10H,6-8H2,1-2H3,(H,20,23)(H,21,22)/t10-/m1/s1
InChIKeySHWXASFLDZBJGR-SNVBAGLBSA-N
MW407.33 g/mol
LogP4.25
Rot. Bonds3

About (6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7474822) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is (6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7474822
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name(6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2cccc(Br)c2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C18H19BrN2O2S/c1-10-6-7-13-14(8-10)24-18(15(13)17(23)20-2)21-16(22)11-4-3-5-12(19)9-11/h3-5,9-10H,6-8H2,1-2H3,(H,20,23)(H,21,22)/t10-/m1/s1
InChIKeySHWXASFLDZBJGR-SNVBAGLBSA-N
XLogP4.25
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6R)-2-[(3,4-dimethylbenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474866
N-[(6S)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzothiazole-6-carboxamide
CID 7190277
(6R)-2-[(4-acetylbenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474848
2-[(2,6-dimethoxybenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44918351
(6S)-2-[(4-fluorobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474817
(6R)-2-[[4-(dimethylamino)benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474934
(6R)-N,6-dimethyl-2-[(4-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474928
(6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40734012
2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2792088
propyl 6-methyl-2-[[3-[(6-methyl-3-propoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5115374
methyl 6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789217
methyl (6R)-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718762

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7474822) is (6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)c2cccc(Br)c2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of (6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SHWXASFLDZBJGR-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-10-6-7-13-14(8-10)24-18(15(13)17(23)20-2)21-16(22)11-4-3-5-12(19)9-11/h3-5,9-10H,6-8H2,1-2H3,(H,20,23)(H,21,22)/t10-/m1/s1.
What are the key properties of (6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 407.33 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7474822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).