methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

C19H19NO5S — CID 1000759

IUPACmethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1C(=O)OC
InChIInChI=1S/C19H19NO5S/c1-4-13-11(2)26-18(17(13)19(22)23-3)20-16(21)8-6-12-5-7-14-15(9-12)25-10-24-14/h5-9H,4,10H2,1-3H3,(H,20,21)/b8-6+
InChIKeyQAFJARODPBUCEO-SOFGYWHQSA-N
MW373.43 g/mol
LogP3.79
Rot. Bonds5

About methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 1000759) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID1000759
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Namemethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1C(=O)OC
InChIInChI=1S/C19H19NO5S/c1-4-13-11(2)26-18(17(13)19(22)23-3)20-16(21)8-6-12-5-7-14-15(9-12)25-10-24-14/h5-9H,4,10H2,1-3H3,(H,20,21)/b8-6+
InChIKeyQAFJARODPBUCEO-SOFGYWHQSA-N
XLogP3.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Flt-3 inhibitor
CID 1048845
2-(3,4-Dimethoxybenzamido)-4,5-dimethylthiophene-3-carboxamide
CID 841038
ethyl 5-acetyl-2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}-4-methylthiophene-3-carboxylate
CID 1181173
5-Ethyl-2-{[3-(4-methoxyphenyl)acryloyl]amino}-3-thiophenecarboxylic acid
CID 776614
5-(Benzo[d][1,3]dioxol-5-ylmethyl)-2-(cyclopropanecarboxamido)-4-methylthiophene-3-carboxamide
CID 7095929
Methyl 2-{[3-(1,3-benzodioxol-5-yl)acryloyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 1008773
(E)-2-(3-(3,4-dimethoxyphenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 1181875
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 831009
2-[(3,4-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2225147
Ethyl 2-amino-4-(benzo[d][1,3]dioxol-5-yl)thiophene-3-carboxylate
CID 16784276
ethyl 2-({(2E)-3-[3-methoxy-4-(pentyloxy)phenyl]prop-2-enoyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5710728
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673516

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 1000759) is methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1C(=O)OC.
What is the InChIKey of methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is QAFJARODPBUCEO-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-4-13-11(2)26-18(17(13)19(22)23-3)20-16(21)8-6-12-5-7-14-15(9-12)25-10-24-14/h5-9H,4,10H2,1-3H3,(H,20,21)/b8-6+.
What are the key properties of methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 1000759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).