N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide

C18H12BrClN2O3S — CID 55645244

IUPACN-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide
SMILESO=C(/C=C/c1ccc(Br)s1)Nc1ccc(Cl)cc1NC(=O)c1ccco1
InChIInChI=1S/C18H12BrClN2O3S/c19-16-7-4-12(26-16)5-8-17(23)21-13-6-3-11(20)10-14(13)22-18(24)15-2-1-9-25-15/h1-10H,(H,21,23)(H,22,24)/b8-5+
InChIKeyIUJZTUNYXIYPBA-VMPITWQZSA-N
MW451.73 g/mol
LogP5.66
Rot. Bonds5

About N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide

N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide (PubChem CID 55645244) has the molecular formula C18H12BrClN2O3S and a molecular weight of 451.73 g/mol. Its IUPAC name is N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide
PubChem CID55645244
Molecular FormulaC18H12BrClN2O3S
Molecular Weight451.73 g/mol
Exact Mass449.94
IUPAC NameN-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide
SMILESO=C(/C=C/c1ccc(Br)s1)Nc1ccc(Cl)cc1NC(=O)c1ccco1
InChIInChI=1S/C18H12BrClN2O3S/c19-16-7-4-12(26-16)5-8-17(23)21-13-6-3-11(20)10-14(13)22-18(24)15-2-1-9-25-15/h1-10H,(H,21,23)(H,22,24)/b8-5+
InChIKeyIUJZTUNYXIYPBA-VMPITWQZSA-N
XLogP5.66
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.73
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]furan-2-carboxamide
CID 55811858
N-(2,4-dichlorophenyl)furan-2-carboxamide
CID 3105425
N-[2-chloro-4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]furan-2-carboxamide
CID 1348018
N-[2-[(2-bromophenyl)sulfonylamino]-5-chlorophenyl]furan-2-carboxamide
CID 39344896
N-[5-chloro-2-[(3-fluorobenzoyl)amino]phenyl]furan-2-carboxamide
CID 55645358
5-chloro-2-(furan-2-carbonylamino)benzoic acid
CID 16777457
N-[5-chloro-2-[[(2S)-2-methylsulfanylpropanoyl]amino]phenyl]furan-2-carboxamide
CID 94660299
N-[4-chloro-2-(furan-2-carbonylamino)phenyl]-3-(4-methylphenyl)-1,2-oxazole-5-carboxamide
CID 55933881
(E)-N-(2-bromo-4-methylphenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 26524126
N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-chlorobenzohydrazide
CID 9475553
N-[5-[(4-chloro-2-fluorophenyl)carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 31302478
N-[5-chloro-2-[[(E)-2-phenylethenyl]sulfonylamino]phenyl]furan-2-carboxamide
CID 39344855

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide (CID 55645244) is N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide is O=C(/C=C/c1ccc(Br)s1)Nc1ccc(Cl)cc1NC(=O)c1ccco1.
What is the InChIKey of N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide?
The InChIKey is IUJZTUNYXIYPBA-VMPITWQZSA-N. The full InChI is InChI=1S/C18H12BrClN2O3S/c19-16-7-4-12(26-16)5-8-17(23)21-13-6-3-11(20)10-14(13)22-18(24)15-2-1-9-25-15/h1-10H,(H,21,23)(H,22,24)/b8-5+.
What are the key properties of N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide?
N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide has a molecular weight of 451.73 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-5-chlorophenyl]furan-2-carboxamide is sourced from PubChem (CID 55645244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).