methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate

C17H17NO4S — CID 27397472

IUPACmethyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)/C=C/c1cccc(OC)c1
InChIInChI=1S/C17H17NO4S/c1-11-9-14(17(20)22-3)16(23-11)18-15(19)8-7-12-5-4-6-13(10-12)21-2/h4-10H,1-3H3,(H,18,19)/b8-7+
InChIKeyNKVVNYCQIPAVEP-BQYQJAHWSA-N
MW331.39 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate

methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 27397472) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID27397472
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namemethyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)/C=C/c1cccc(OC)c1
InChIInChI=1S/C17H17NO4S/c1-11-9-14(17(20)22-3)16(23-11)18-15(19)8-7-12-5-4-6-13(10-12)21-2/h4-10H,1-3H3,(H,18,19)/b8-7+
InChIKeyNKVVNYCQIPAVEP-BQYQJAHWSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 28858590
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 8797787
3-(3-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4800856
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobut-2-enoate
CID 7454892
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860339
(E)-N-(2-aminophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 28867841
2-[[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxamide
CID 84561154
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 3565725
3-(3-methoxyphenyl)-N-(1H-pyrazol-4-yl)prop-2-enamide
CID 47177700
(E)-3-(3-methoxyphenyl)-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 31171502
methyl 2-[2-(3-methoxyphenyl)ethenyl]benzoate
CID 170944144
methyl 4-methoxy-2-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
CID 139796545

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate (CID 27397472) is methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)/C=C/c1cccc(OC)c1.
What is the InChIKey of methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is NKVVNYCQIPAVEP-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-11-9-14(17(20)22-3)16(23-11)18-15(19)8-7-12-5-4-6-13(10-12)21-2/h4-10H,1-3H3,(H,18,19)/b8-7+.
What are the key properties of methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 27397472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).