propan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate

C22H23NO4S — CID 1009035

IUPACpropan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCc1ccc(C)c(-c2csc(NC(=O)c3ccoc3C)c2C(=O)OC(C)C)c1
InChIInChI=1S/C22H23NO4S/c1-12(2)27-22(25)19-18(17-10-13(3)6-7-14(17)4)11-28-21(19)23-20(24)16-8-9-26-15(16)5/h6-12H,1-5H3,(H,23,24)
InChIKeyPUXWJMOVTVFOFQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP5.75
Rot. Bonds5

About propan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate

propan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 1009035) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is propan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID1009035
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Namepropan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCc1ccc(C)c(-c2csc(NC(=O)c3ccoc3C)c2C(=O)OC(C)C)c1
InChIInChI=1S/C22H23NO4S/c1-12(2)27-22(25)19-18(17-10-13(3)6-7-14(17)4)11-28-21(19)23-20(24)16-8-9-26-15(16)5/h6-12H,1-5H3,(H,23,24)
InChIKeyPUXWJMOVTVFOFQ-UHFFFAOYSA-N
XLogP5.75
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 742170
Methyl 5-ethyl-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate
CID 1246443
Ethyl 2-[[2-(4-carbamoylpiperidin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2465521
N-[3-(aminocarbonyl)-6-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]-2-methyl-3-furamide
CID 2862590
N-[3-carbamoyl-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylfuran-3-carboxamide
CID 2933560
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methylfuran-3-carboxamide
CID 868903
Ethyl 2-(3-(5-ethylfuran-2-yl)propanamido)-4,5-dimethylthiophene-3-carboxylate
CID 943143
ethyl 2-(2-oxo-2H-chromene-3-carboxamido)-4-phenylthiophene-3-carboxylate
CID 1051849
Ethyl 2-{[(4-ethyl-1-piperazinyl)acetyl]amino}-4-(5-methyl-2-furyl)-3-thiophenecarboxylate
CID 1186215
N-(3-carbamoyl-5-propyl-2-thiophenyl)-2-methyl-3-furancarboxamide
CID 1245035
ethyl 4-(4-methylphenyl)-2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}thiophene-3-carboxylate
CID 1676037
Ethyl 4-(5-methylfuran-2-yl)-2-[[2-(thiophene-2-carbonyloxy)acetyl]amino]thiophene-3-carboxylate
CID 2096414

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate (CID 1009035) is propan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate is Cc1ccc(C)c(-c2csc(NC(=O)c3ccoc3C)c2C(=O)OC(C)C)c1.
What is the InChIKey of propan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is PUXWJMOVTVFOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-12(2)27-22(25)19-18(17-10-13(3)6-7-14(17)4)11-28-21(19)23-20(24)16-8-9-26-15(16)5/h6-12H,1-5H3,(H,23,24).
What are the key properties of propan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate?
propan-2-yl 4-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 5.75, 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-(2,5-dimethylphenyl)-2-[(2-methylfuran-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1009035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).