N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide

C20H19ClN2O2S2 — CID 1012231

IUPACN-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2c(sc(NC(=O)c3sc4ccccc4c3Cl)c2C(N)=O)C1
InChIInChI=1S/C20H19ClN2O2S2/c1-2-10-7-8-11-14(9-10)27-20(15(11)18(22)24)23-19(25)17-16(21)12-5-3-4-6-13(12)26-17/h3-6,10H,2,7-9H2,1H3,(H2,22,24)(H,23,25)/t10-/m1/s1
InChIKeyVYVHNUVQANUPRT-SNVBAGLBSA-N
MW418.97 g/mol
LogP5.48
Rot. Bonds4

About N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide

N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 1012231) has the molecular formula C20H19ClN2O2S2 and a molecular weight of 418.97 g/mol. Its IUPAC name is N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID1012231
Molecular FormulaC20H19ClN2O2S2
Molecular Weight418.97 g/mol
Exact Mass418.06
IUPAC NameN-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESCC[C@@H]1CCc2c(sc(NC(=O)c3sc4ccccc4c3Cl)c2C(N)=O)C1
InChIInChI=1S/C20H19ClN2O2S2/c1-2-10-7-8-11-14(9-10)27-20(15(11)18(22)24)23-19(25)17-16(21)12-5-3-4-6-13(12)26-17/h3-6,10H,2,7-9H2,1H3,(H2,22,24)(H,23,25)/t10-/m1/s1
InChIKeyVYVHNUVQANUPRT-SNVBAGLBSA-N
XLogP5.48
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

(6S)-2-benzamido-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 903624
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2853148
(6S)-6-ethyl-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1291272
6-ethyl-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2932044
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 4115948
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
CID 2886864
N-(3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5-chlorothiophen-2-yl)quinoline-4-carboxamide
CID 2862673
(6R)-2-[(3-chlorophenyl)carbamoylamino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1358661
N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 2163493
N-[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(2,4-dichlorophenyl)-3-methylquinoline-4-carboxamide
CID 2259532
(3R)-5-[[(6S)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 27519136
6-ethyl-2-[(2-phenylcyclopropanecarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5233752

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide (CID 1012231) is N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide is CC[C@@H]1CCc2c(sc(NC(=O)c3sc4ccccc4c3Cl)c2C(N)=O)C1.
What is the InChIKey of N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is VYVHNUVQANUPRT-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H19ClN2O2S2/c1-2-10-7-8-11-14(9-10)27-20(15(11)18(22)24)23-19(25)17-16(21)12-5-3-4-6-13(12)26-17/h3-6,10H,2,7-9H2,1H3,(H2,22,24)(H,23,25)/t10-/m1/s1.
What are the key properties of N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 418.97 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1012231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).