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

C18H17NO5S — CID 1008773

IUPACmethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc(C)c1C
InChIInChI=1S/C18H17NO5S/c1-10-11(2)25-17(16(10)18(21)22-3)19-15(20)7-5-12-4-6-13-14(8-12)24-9-23-13/h4-8H,9H2,1-3H3,(H,19,20)/b7-5+
InChIKeyJXBPFTWVGAFQOF-FNORWQNLSA-N
MW359.40 g/mol
LogP3.53
Rot. Bonds4

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

methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1008773) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1008773
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Namemethyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc(C)c1C
InChIInChI=1S/C18H17NO5S/c1-10-11(2)25-17(16(10)18(21)22-3)19-15(20)7-5-12-4-6-13-14(8-12)24-9-23-13/h4-8H,9H2,1-3H3,(H,19,20)/b7-5+
InChIKeyJXBPFTWVGAFQOF-FNORWQNLSA-N
XLogP3.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.53
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]-4,5-dimethylthiophene-3-carboxylate with MolForge

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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
(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
2-{[3-(4-Methoxyphenyl)acryloyl]amino}-4,5-dimethyl-3-thiophenecarboxylic acid
CID 760017

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 1008773) is methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2ccc3c(c2)OCO3)sc(C)c1C.
What is the InChIKey of methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is JXBPFTWVGAFQOF-FNORWQNLSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-10-11(2)25-17(16(10)18(21)22-3)19-15(20)7-5-12-4-6-13-14(8-12)24-9-23-13/h4-8H,9H2,1-3H3,(H,19,20)/b7-5+.
What are the key properties of methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 3.53, 4 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]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1008773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).