propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate

C24H30N2O5S — CID 1001069

IUPACpropan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)C=Cc2ccc(OC)cc2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C24H30N2O5S/c1-7-26(8-2)23(28)21-16(5)20(24(29)31-15(3)4)22(32-21)25-19(27)14-11-17-9-12-18(30-6)13-10-17/h9-15H,7-8H2,1-6H3,(H,25,27)
InChIKeyINYRAXOOEGQUPN-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.76
Rot. Bonds9

About propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate

propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 1001069) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
PubChem CID1001069
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC Namepropan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)C=Cc2ccc(OC)cc2)c(C(=O)OC(C)C)c1C
InChIInChI=1S/C24H30N2O5S/c1-7-26(8-2)23(28)21-16(5)20(24(29)31-15(3)4)22(32-21)25-19(27)14-11-17-9-12-18(30-6)13-10-17/h9-15H,7-8H2,1-6H3,(H,25,27)
InChIKeyINYRAXOOEGQUPN-UHFFFAOYSA-N
XLogP4.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 6111834
methyl 5-(diethylcarbamoyl)-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6075125
ethyl 2-[3-(4-bromophenyl)prop-2-enoylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1219738
ethyl 5-(dimethylcarbamoyl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 6186022
ethyl 5-(diethylcarbamoyl)-2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 5065200
ethyl 5-acetyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylthiophene-3-carboxylate
CID 1083542
dipropan-2-yl 3-methyl-5-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4295412
propan-2-yl 5-(diethylcarbamoyl)-2-[[6-[[5-(diethylcarbamoyl)-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl]amino]-6-oxohexanoyl]amino]-4-methylthiophene-3-carboxylate
CID 4066254
dipropan-2-yl 5-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 6367712
4-O-ethyl 2-O-propan-2-yl 5-[[(E)-3-(4-butoxyphenyl)prop-2-enoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182091
propan-2-yl 5-(diethylcarbamoyl)-2-(2-ethylbutanoylamino)-4-methylthiophene-3-carboxylate
CID 5093414
propan-2-yl 2-[(2,2-dichloroacetyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1028227

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate (CID 1001069) is propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)C=Cc2ccc(OC)cc2)c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is INYRAXOOEGQUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-7-26(8-2)23(28)21-16(5)20(24(29)31-15(3)4)22(32-21)25-19(27)14-11-17-9-12-18(30-6)13-10-17/h9-15H,7-8H2,1-6H3,(H,25,27).
What are the key properties of propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate?
propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 458.58 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(diethylcarbamoyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1001069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).