5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide

C22H14BrClFN3O3S — CID 6106697

IUPAC5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
SMILESC/C(=N/NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C22H14BrClFN3O3S/c1-11(12-2-5-14(6-3-12)26-21(29)16-8-9-18(23)31-16)27-28-22(30)20-19(24)15-7-4-13(25)10-17(15)32-20/h2-10H,1H3,(H,26,29)(H,28,30)/b27-11-
InChIKeyUXAMVUJCFJKZRV-BCHBDCPOSA-N
MW534.79 g/mol
LogP6.46
Rot. Bonds5

About 5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide

5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide (PubChem CID 6106697) has the molecular formula C22H14BrClFN3O3S and a molecular weight of 534.79 g/mol. Its IUPAC name is 5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
PubChem CID6106697
Molecular FormulaC22H14BrClFN3O3S
Molecular Weight534.79 g/mol
Exact Mass532.96
IUPAC Name5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide
SMILESC/C(=N/NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C22H14BrClFN3O3S/c1-11(12-2-5-14(6-3-12)26-21(29)16-8-9-18(23)31-16)27-28-22(30)20-19(24)15-7-4-13(25)10-17(15)32-20/h2-10H,1H3,(H,26,29)(H,28,30)/b27-11-
InChIKeyUXAMVUJCFJKZRV-BCHBDCPOSA-N
XLogP6.46
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.79
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(Z)-1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]furan-2-carboxamide
CID 6027501
3-chloro-6-methyl-N-[(Z)-1-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 6293578
3-chloro-N-[(Z)-1-[4-[(5-chlorothiophene-2-carbonyl)amino]phenyl]ethylideneamino]-6-ethyl-1-benzothiophene-2-carboxamide
CID 28740425
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 4075571
3-chloro-N-[1-[4-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4643104
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
N-[1-(4-tert-butylphenyl)ethylideneamino]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4161371
3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 8503964
3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 55891317
N-(3-bromophenyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 26914051
5-bromo-N-[(E)-1-[4-(cyclohexanecarbonylamino)phenyl]ethylideneamino]furan-2-carboxamide
CID 27526972

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide (CID 6106697) is 5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide is C/C(=N/NC(=O)c1sc2cc(F)ccc2c1Cl)c1ccc(NC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of 5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
The InChIKey is UXAMVUJCFJKZRV-BCHBDCPOSA-N. The full InChI is InChI=1S/C22H14BrClFN3O3S/c1-11(12-2-5-14(6-3-12)26-21(29)16-8-9-18(23)31-16)27-28-22(30)20-19(24)15-7-4-13(25)10-17(15)32-20/h2-10H,1H3,(H,26,29)(H,28,30)/b27-11-.
What are the key properties of 5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide?
5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide has a molecular weight of 534.79 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-[(Z)-N-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-C-methylcarbonimidoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 6106697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).