propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate

C17H19NO3S2 — CID 844260

IUPACpropan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCc1sc(NC(=O)/C=C/c2cccs2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C17H19NO3S2/c1-10(2)21-17(20)15-11(3)12(4)23-16(15)18-14(19)8-7-13-6-5-9-22-13/h5-10H,1-4H3,(H,18,19)/b8-7+
InChIKeyNORPRSLCKDLRLL-BQYQJAHWSA-N
MW349.48 g/mol
LogP4.64
Rot. Bonds5

About propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate

propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate (PubChem CID 844260) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
PubChem CID844260
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Namepropan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
SMILESCc1sc(NC(=O)/C=C/c2cccs2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C17H19NO3S2/c1-10(2)21-17(20)15-11(3)12(4)23-16(15)18-14(19)8-7-13-6-5-9-22-13/h5-10H,1-4H3,(H,18,19)/b8-7+
InChIKeyNORPRSLCKDLRLL-BQYQJAHWSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 2862870
methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
CID 7520995
propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 897188
propan-2-yl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 4285364
methyl 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001361
5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
CID 1178231
propan-2-yl 2-(3,3-diphenylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4205923
dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4295412
dipropan-2-yl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6367712
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 16547341
methyl 2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4520260

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate (CID 844260) is propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate is Cc1sc(NC(=O)/C=C/c2cccs2)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate?
The InChIKey is NORPRSLCKDLRLL-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-10(2)21-17(20)15-11(3)12(4)23-16(15)18-14(19)8-7-13-6-5-9-22-13/h5-10H,1-4H3,(H,18,19)/b8-7+.
What are the key properties of propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate?
propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 844260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).