N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide

C22H19BrN2O4S — CID 17117563

IUPACN-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C22H19BrN2O4S/c1-28-18-9-6-15(23)12-14(18)5-10-21(26)24-16-7-8-17(19(13-16)29-2)25-22(27)20-4-3-11-30-20/h3-13H,1-2H3,(H,24,26)(H,25,27)/b10-5+
InChIKeyLDUNOYVFSYSMPR-BJMVGYQFSA-N
MW487.38 g/mol
LogP5.43
Rot. Bonds7

About N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide

N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 17117563) has the molecular formula C22H19BrN2O4S and a molecular weight of 487.38 g/mol. Its IUPAC name is N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
PubChem CID17117563
Molecular FormulaC22H19BrN2O4S
Molecular Weight487.38 g/mol
Exact Mass486.02
IUPAC NameN-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C22H19BrN2O4S/c1-28-18-9-6-15(23)12-14(18)5-10-21(26)24-16-7-8-17(19(13-16)29-2)25-22(27)20-4-3-11-30-20/h3-13H,1-2H3,(H,24,26)(H,25,27)/b10-5+
InChIKeyLDUNOYVFSYSMPR-BJMVGYQFSA-N
XLogP5.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.38
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]-2-chlorobenzamide
CID 17117615
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylamino]-2-methoxyphenyl]-2-methylpropanamide
CID 3332193
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 17111218
(E)-3-(5-bromo-2-methoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 41177590
3-(5-bromo-2-methoxyphenyl)-N-phenylprop-2-enamide
CID 4989613
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
N-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17115520
N-[4-[(2-bromobenzoyl)amino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 1258183
N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17317061
N-[4-(hexanoylamino)-2-methoxyphenyl]thiophene-2-carboxamide
CID 17102328
N-(4-bromo-2-fluorophenyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 3990613

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide (CID 17117563) is N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide is COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(NC(=O)c2cccs2)c(OC)c1.
What is the InChIKey of N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide?
The InChIKey is LDUNOYVFSYSMPR-BJMVGYQFSA-N. The full InChI is InChI=1S/C22H19BrN2O4S/c1-28-18-9-6-15(23)12-14(18)5-10-21(26)24-16-7-8-17(19(13-16)29-2)25-22(27)20-4-3-11-30-20/h3-13H,1-2H3,(H,24,26)(H,25,27)/b10-5+.
What are the key properties of N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide?
N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide has a molecular weight of 487.38 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-2-methoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 17117563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).