methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate

C18H18ClNO4S — CID 45154361

IUPACmethyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCO2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO4S/c1-10-14(11-5-3-6-12(19)9-11)15(18(22)23-2)17(25-10)20-16(21)13-7-4-8-24-13/h3,5-6,9,13H,4,7-8H2,1-2H3,(H,20,21)
InChIKeyXDRUYFFGTBCMNS-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.28
Rot. Bonds4

About methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate

methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate (PubChem CID 45154361) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
PubChem CID45154361
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Namemethyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCCO2)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO4S/c1-10-14(11-5-3-6-12(19)9-11)15(18(22)23-2)17(25-10)20-16(21)13-7-4-8-24-13/h3,5-6,9,13H,4,7-8H2,1-2H3,(H,20,21)
InChIKeyXDRUYFFGTBCMNS-UHFFFAOYSA-N
XLogP4.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.28
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

methyl 4-(4-bromophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 45154360
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)oxolane-2-carboxamide
CID 2970640
methyl 4-(3-chlorophenyl)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19211053
methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
CID 35569955
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19220077
N-[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]oxolane-2-carboxamide
CID 17173891
methyl 4-(3-chlorophenyl)-5-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220320
methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 19210507
dimethyl 3-methyl-5-(oxolane-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 2862167
methyl 4-(3-chlorophenyl)-5-methyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19212358
methyl 4-(3-chlorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19220181

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate (CID 45154361) is methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCCO2)sc(C)c1-c1cccc(Cl)c1.
What is the InChIKey of methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate?
The InChIKey is XDRUYFFGTBCMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-10-14(11-5-3-6-12(19)9-11)15(18(22)23-2)17(25-10)20-16(21)13-7-4-8-24-13/h3,5-6,9,13H,4,7-8H2,1-2H3,(H,20,21).
What are the key properties of methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate?
methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate has a molecular weight of 379.87 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chlorophenyl)-5-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 45154361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).