methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate

C27H21BrN2O5S — CID 59038378

IUPACmethyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1csc2ccccc12)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C27H21BrN2O5S/c1-35-27(34)23(13-18-15-36-24-8-3-2-7-20(18)24)30-26(33)21-10-9-17(12-22(21)28)25(32)29-14-16-5-4-6-19(31)11-16/h2-13,15,31H,14H2,1H3,(H,29,32)(H,30,33)/b23-13-
InChIKeyIGAHNTHKTPSPJE-QRVIBDJDSA-N
MW565.45 g/mol
LogP5.24
Rot. Bonds7

About methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate

methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate (PubChem CID 59038378) has the molecular formula C27H21BrN2O5S and a molecular weight of 565.45 g/mol. Its IUPAC name is methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
PubChem CID59038378
Molecular FormulaC27H21BrN2O5S
Molecular Weight565.45 g/mol
Exact Mass564.04
IUPAC Namemethyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1csc2ccccc12)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br
InChIInChI=1S/C27H21BrN2O5S/c1-35-27(34)23(13-18-15-36-24-8-3-2-7-20(18)24)30-26(33)21-10-9-17(12-22(21)28)25(32)29-14-16-5-4-6-19(31)11-16/h2-13,15,31H,14H2,1H3,(H,29,32)(H,30,33)/b23-13-
InChIKeyIGAHNTHKTPSPJE-QRVIBDJDSA-N
XLogP5.24
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.45
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-naphthalen-1-ylprop-2-enoic acid
CID 59038435
2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-phenylprop-2-enoic acid
CID 70030223
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 23560605
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid
CID 23560608
methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate
CID 70027299
methyl (Z)-3-(2-amino-1,3-thiazol-5-yl)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 23560793
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 59038374
tert-butyl 3-[(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 23560808
2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 74062759
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid
CID 70033848
methyl (Z)-3-(1,3-benzothiazol-6-yl)-2-[[2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]prop-2-enoate
CID 59038383
2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide
CID 141037805

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate (CID 59038378) is methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate is COC(=O)/C(=C/c1csc2ccccc12)NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Br.
What is the InChIKey of methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate?
The InChIKey is IGAHNTHKTPSPJE-QRVIBDJDSA-N. The full InChI is InChI=1S/C27H21BrN2O5S/c1-35-27(34)23(13-18-15-36-24-8-3-2-7-20(18)24)30-26(33)21-10-9-17(12-22(21)28)25(32)29-14-16-5-4-6-19(31)11-16/h2-13,15,31H,14H2,1H3,(H,29,32)(H,30,33)/b23-13-.
What are the key properties of methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate?
methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate has a molecular weight of 565.45 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate is sourced from PubChem (CID 59038378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).