N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

C21H19BrN2O3S — CID 2854068

IUPACN-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C21H19BrN2O3S/c1-12-4-9-15-17(11-12)28-21(24-19(25)16-3-2-10-27-16)18(15)20(26)23-14-7-5-13(22)6-8-14/h2-3,5-8,10,12H,4,9,11H2,1H3,(H,23,26)(H,24,25)
InChIKeyIECARVWIPNXCNL-UHFFFAOYSA-N
MW459.37 g/mol
LogP5.73
Rot. Bonds4

About N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide

N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (PubChem CID 2854068) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
PubChem CID2854068
Molecular FormulaC21H19BrN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.03
IUPAC NameN-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
SMILESCC1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccc(Br)cc2)C1
InChIInChI=1S/C21H19BrN2O3S/c1-12-4-9-15-17(11-12)28-21(24-19(25)16-3-2-10-27-16)18(15)20(26)23-14-7-5-13(22)6-8-14/h2-3,5-8,10,12H,4,9,11H2,1H3,(H,23,26)(H,24,25)
InChIKeyIECARVWIPNXCNL-UHFFFAOYSA-N
XLogP5.73
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-2-[(4-bromobenzoyl)amino]-6-methyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40734012
(6R)-2-(furan-2-carbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2132678
N-[3-[(2,6-dimethylphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2936764
N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide
CID 2054981
N-[(6S)-3-(diethylcarbamoyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 1002857
N-[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 4614462
(6S)-2-acetamido-6-methyl-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 722935
(6S)-2-acetamido-N-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1107225
N-[(6S)-3-(furan-2-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 95608703
methyl 4-[(2-benzamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)amino]benzoate
CID 4604595
N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3119676
N-[1-[(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 4784935

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide (CID 2854068) is N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is CC1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccc(Br)cc2)C1.
What is the InChIKey of N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
The InChIKey is IECARVWIPNXCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c1-12-4-9-15-17(11-12)28-21(24-19(25)16-3-2-10-27-16)18(15)20(26)23-14-7-5-13(22)6-8-14/h2-3,5-8,10,12H,4,9,11H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide?
N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide has a molecular weight of 459.37 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 2854068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).