5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide

C22H18BrNO4S — CID 2330354

IUPAC5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(N(C(=O)c2ccc(-c3ccc(Br)cc3)o2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C22H18BrNO4S/c1-15-2-8-18(9-3-15)24(19-12-13-29(26,27)14-19)22(25)21-11-10-20(28-21)16-4-6-17(23)7-5-16/h2-13,19H,14H2,1H3/t19-/m0/s1
InChIKeyGVODVLJDELBWFI-IBGZPJMESA-N
MW472.36 g/mol
LogP4.98
Rot. Bonds4

About 5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide

5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide (PubChem CID 2330354) has the molecular formula C22H18BrNO4S and a molecular weight of 472.36 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide
PubChem CID2330354
Molecular FormulaC22H18BrNO4S
Molecular Weight472.36 g/mol
Exact Mass471.01
IUPAC Name5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(N(C(=O)c2ccc(-c3ccc(Br)cc3)o2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C22H18BrNO4S/c1-15-2-8-18(9-3-15)24(19-12-13-29(26,27)14-19)22(25)21-11-10-20(28-21)16-4-6-17(23)7-5-16/h2-13,19H,14H2,1H3/t19-/m0/s1
InChIKeyGVODVLJDELBWFI-IBGZPJMESA-N
XLogP4.98
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.36
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide (CID 2330354) is 5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide is Cc1ccc(N(C(=O)c2ccc(-c3ccc(Br)cc3)o2)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide?
The InChIKey is GVODVLJDELBWFI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18BrNO4S/c1-15-2-8-18(9-3-15)24(19-12-13-29(26,27)14-19)22(25)21-11-10-20(28-21)16-4-6-17(23)7-5-16/h2-13,19H,14H2,1H3/t19-/m0/s1.
What are the key properties of 5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide?
5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide has a molecular weight of 472.36 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 2330354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).