methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate

C17H19NO3S — CID 1225483

IUPACmethyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1C
InChIInChI=1S/C17H19NO3S/c1-10(2)14-9-13(17(20)21-4)16(22-14)18-15(19)12-8-6-5-7-11(12)3/h5-10H,1-4H3,(H,18,19)
InChIKeyCVFOCOFFCWDYRS-UHFFFAOYSA-N
MW317.41 g/mol
LogP4.22
Rot. Bonds4

About methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate

methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 1225483) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID1225483
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namemethyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1C
InChIInChI=1S/C17H19NO3S/c1-10(2)14-9-13(17(20)21-4)16(22-14)18-15(19)12-8-6-5-7-11(12)3/h5-10H,1-4H3,(H,18,19)
InChIKeyCVFOCOFFCWDYRS-UHFFFAOYSA-N
XLogP4.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methane;methyl 2-methylbenzoate
CID 168902289
methyl 2-chloro-4-[(2-methylbenzoyl)amino]benzoate
CID 142567433
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
methyl 2-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 22170596
ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23940835
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
methyl 2-[(4-methoxybenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 5043327
ethyl 2-[(2-methoxybenzoyl)amino]-5-(1-phenylethyl)thiophene-3-carboxylate
CID 46094953
[3-(phenylcarbamoyl)-5-propan-2-ylthiophen-2-yl]carbamoyl naphthalene-1-carboxylate
CID 174964701
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
propan-2-yl 4-carbamoyl-3-methyl-5-[(2-methylbenzoyl)amino]thiophene-2-carboxylate
CID 1009060
dimethyl 5-[(2-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 4941786

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate (CID 1225483) is methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate is COC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1C.
What is the InChIKey of methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is CVFOCOFFCWDYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-10(2)14-9-13(17(20)21-4)16(22-14)18-15(19)12-8-6-5-7-11(12)3/h5-10H,1-4H3,(H,18,19).
What are the key properties of methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate?
methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 1225483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).