propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C17H19NO4S — CID 897188

IUPACpropan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)/C=C/c2ccco2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C17H19NO4S/c1-10(2)22-17(20)15-11(3)12(4)23-16(15)18-14(19)8-7-13-6-5-9-21-13/h5-10H,1-4H3,(H,18,19)/b8-7+
InChIKeyNXIPUDKWAFEDDR-BQYQJAHWSA-N
MW333.41 g/mol
LogP4.18
Rot. Bonds5

About propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 897188) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID897188
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namepropan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)/C=C/c2ccco2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C17H19NO4S/c1-10(2)22-17(20)15-11(3)12(4)23-16(15)18-14(19)8-7-13-6-5-9-21-13/h5-10H,1-4H3,(H,18,19)/b8-7+
InChIKeyNXIPUDKWAFEDDR-BQYQJAHWSA-N
XLogP4.18
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.18
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

propan-2-yl 4,5-dimethyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 844260
propan-2-yl (6S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 998286
ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 4251166
methyl 2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2506277
5-benzyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxamide
CID 1276315
methyl 4,5-dimethyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1001361
dipropan-2-yl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6367712
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 2354115
O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate
CID 102351235
dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4295412
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
propan-2-yl 4,5-dimethyl-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 5211672

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 897188) is propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)/C=C/c2ccco2)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NXIPUDKWAFEDDR-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-10(2)22-17(20)15-11(3)12(4)23-16(15)18-14(19)8-7-13-6-5-9-21-13/h5-10H,1-4H3,(H,18,19)/b8-7+.
What are the key properties of propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 333.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 897188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).