methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate

C18H19NO4S — CID 2971567

IUPACmethyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CCCO1
InChIInChI=1S/C18H19NO4S/c1-11-5-3-6-12(9-11)13-10-24-17(15(13)18(21)22-2)19-16(20)14-7-4-8-23-14/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,19,20)
InChIKeyKBQXOIQZLUEAHN-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.63
Rot. Bonds4

About methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate

methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 2971567) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
PubChem CID2971567
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CCCO1
InChIInChI=1S/C18H19NO4S/c1-11-5-3-6-12(9-11)13-10-24-17(15(13)18(21)22-2)19-16(20)14-7-4-8-23-14/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,19,20)
InChIKeyKBQXOIQZLUEAHN-UHFFFAOYSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.63
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

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
2-(2-Thiophen-2-yl-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 653152
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
Ethyl 2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 391237
Ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 4022728
Ethyl 4,5-dimethyl-2-(oxolan-2-ylcarbonylamino)thiophene-3-carboxylate
CID 3138739
5-[(3-Ethoxycarbonyl-4-thiophen-2-yl-2-thiophenyl)amino]-5-oxopentanoic acid
CID 661072
Ethyl 5'-(acetylamino)-2,3'-bithiophene-4'-carboxylate
CID 759955
2-[[Oxo(thiophen-2-yl)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid propan-2-yl ester
CID 870240
4-{[4-(3,4-Dimethylphenyl)-3-(ethoxycarbonyl)-5-methyl-2-thienyl]amino}-4-oxo-2-butenoic acid
CID 1002810
ethyl 2-(oxolane-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2791251
methyl 2-[(tetrahydro-2-furanylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861929

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate (CID 2971567) is methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)C1CCCO1.
What is the InChIKey of methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is KBQXOIQZLUEAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-11-5-3-6-12(9-11)13-10-24-17(15(13)18(21)22-2)19-16(20)14-7-4-8-23-14/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,19,20).
What are the key properties of methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate?
methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylphenyl)-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2971567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).