2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid

C21H19NO5S — CID 22724817

IUPAC2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)/C=C(/C)c2csc3ccccc23)c(C(=O)O)cc1OC
InChIInChI=1S/C21H19NO5S/c1-12(15-11-28-19-7-5-4-6-13(15)19)8-20(23)22-16-10-18(27-3)17(26-2)9-14(16)21(24)25/h4-11H,1-3H3,(H,22,23)(H,24,25)/b12-8-
InChIKeyZRTMWQRRAAAHPD-WQLSENKSSA-N
MW397.45 g/mol
LogP4.66
Rot. Bonds6

About 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid

2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 22724817) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID22724817
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)/C=C(/C)c2csc3ccccc23)c(C(=O)O)cc1OC
InChIInChI=1S/C21H19NO5S/c1-12(15-11-28-19-7-5-4-6-13(15)19)8-20(23)22-16-10-18(27-3)17(26-2)9-14(16)21(24)25/h4-11H,1-3H3,(H,22,23)(H,24,25)/b12-8-
InChIKeyZRTMWQRRAAAHPD-WQLSENKSSA-N
XLogP4.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.66
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

2-[[(Z)-3-(1-methoxynaphthalen-2-yl)but-2-enoyl]amino]benzoic acid
CID 22724667
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 45427989
2-[[2-(2-carboxyphenyl)benzoyl]amino]-4,5-dimethoxybenzoic acid
CID 17341130
N-[4,5-dimethoxy-2-[(E)-1-phenylprop-1-en-2-yl]phenyl]acetamide
CID 102225062
(2-amino-6-methoxyphenyl)-(1-benzothiophen-3-yl)methanone
CID 81414226
2-[(2-fluorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 707198
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
CID 17296321
N-(2-acetylphenyl)-1-benzothiophene-3-carboxamide
CID 60704804
4,5-dimethoxy-2-(thiophene-3-carbonylamino)benzoic acid
CID 16771039
4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
CID 45428095
N-(5-ethylsulfonyl-2-methoxyphenyl)-1-benzothiophene-3-carboxamide
CID 3162269
2-[(3-chlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 16777026

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid (CID 22724817) is 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)/C=C(/C)c2csc3ccccc23)c(C(=O)O)cc1OC.
What is the InChIKey of 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is ZRTMWQRRAAAHPD-WQLSENKSSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-12(15-11-28-19-7-5-4-6-13(15)19)8-20(23)22-16-10-18(27-3)17(26-2)9-14(16)21(24)25/h4-11H,1-3H3,(H,22,23)(H,24,25)/b12-8-.
What are the key properties of 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid?
2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 397.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(1-benzothiophen-3-yl)but-2-enoyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 22724817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).