N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide

C21H19BrN2O3S — CID 2054981

IUPACN-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCCC2)c1ccco1
InChIInChI=1S/C21H19BrN2O3S/c22-13-8-10-14(11-9-13)23-20(26)18-15-5-2-1-3-7-17(15)28-21(18)24-19(25)16-6-4-12-27-16/h4,6,8-12H,1-3,5,7H2,(H,23,26)(H,24,25)
InChIKeyCFPFTHNLRNDXAZ-UHFFFAOYSA-N
MW459.37 g/mol
LogP5.88
Rot. Bonds4

About N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide

N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide (PubChem CID 2054981) has the molecular formula C21H19BrN2O3S and a molecular weight of 459.37 g/mol. Its IUPAC name is N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide
PubChem CID2054981
Molecular FormulaC21H19BrN2O3S
Molecular Weight459.37 g/mol
Exact Mass458.03
IUPAC NameN-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCCC2)c1ccco1
InChIInChI=1S/C21H19BrN2O3S/c22-13-8-10-14(11-9-13)23-20(26)18-15-5-2-1-3-7-17(15)28-21(18)24-19(25)16-6-4-12-27-16/h4,6,8-12H,1-3,5,7H2,(H,23,26)(H,24,25)
InChIKeyCFPFTHNLRNDXAZ-UHFFFAOYSA-N
XLogP5.88
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 ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(4-bromophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2854068
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563
N-(4-bromophenyl)-2-[[2-(2-phenylethylamino)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3309287
2-amino-N-(4-bromophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1007059
N-[3-(oxolan-2-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2911324
ethyl N-[2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521529
N-[3-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 7283109
2-[(4-bromophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69453067
methyl 2-[[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 52638589
N-[6-tert-butyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 4614462
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide (CID 2054981) is N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide is O=C(Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCCC2)c1ccco1.
What is the InChIKey of N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide?
The InChIKey is CFPFTHNLRNDXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O3S/c22-13-8-10-14(11-9-13)23-20(26)18-15-5-2-1-3-7-17(15)28-21(18)24-19(25)16-6-4-12-27-16/h4,6,8-12H,1-3,5,7H2,(H,23,26)(H,24,25).
What are the key properties of N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide?
N-[3-[(4-bromophenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 459.37 g/mol, XLogP of 5.88, 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]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 2054981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).