propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate

C17H18N2O4S2 — CID 2862870

IUPACpropan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)C=Cc2cccs2)c1C(N)=O
InChIInChI=1S/C17H18N2O4S2/c1-9(2)23-17(22)14-10(3)13(15(18)21)16(25-14)19-12(20)7-6-11-5-4-8-24-11/h4-9H,1-3H3,(H2,18,21)(H,19,20)
InChIKeyIAOIAOBPPIPQAF-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.43
Rot. Bonds6

About propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate

propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate (PubChem CID 2862870) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
PubChem CID2862870
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Namepropan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)sc(NC(=O)C=Cc2cccs2)c1C(N)=O
InChIInChI=1S/C17H18N2O4S2/c1-9(2)23-17(22)14-10(3)13(15(18)21)16(25-14)19-12(20)7-6-11-5-4-8-24-11/h4-9H,1-3H3,(H2,18,21)(H,19,20)
InChIKeyIAOIAOBPPIPQAF-UHFFFAOYSA-N
XLogP3.43
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 844260
propan-2-yl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 4285364
5-benzyl-4-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxamide
CID 1178231
methyl 4-carbamoyl-3-methyl-5-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-2-carboxylate
CID 44918669
dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4295412
propan-2-yl 4-carbamoyl-3-methyl-5-[(2-methylbenzoyl)amino]thiophene-2-carboxylate
CID 1009060
dipropan-2-yl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6367712
ethyl 4-cyano-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate
CID 5220671
propan-2-yl 4-carbamoyl-3-methyl-5-(methylamino)thiophene-2-carboxylate
CID 143196362
dipropan-2-yl 5-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4128849
dipropan-2-yl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6279247
methyl N-[4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carbonyl]carbamate
CID 7520995

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate (CID 2862870) is propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate is Cc1c(C(=O)OC(C)C)sc(NC(=O)C=Cc2cccs2)c1C(N)=O.
What is the InChIKey of propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate?
The InChIKey is IAOIAOBPPIPQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-9(2)23-17(22)14-10(3)13(15(18)21)16(25-14)19-12(20)7-6-11-5-4-8-24-11/h4-9H,1-3H3,(H2,18,21)(H,19,20).
What are the key properties of propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate?
propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-carbamoyl-3-methyl-5-(3-thiophen-2-ylprop-2-enoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 2862870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).