methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate

C15H13NO5S — CID 23909478

IUPACmethyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate
SMILESCOC(=O)Nc1cc(C(=O)OC)ccc1C(=O)c1cccs1
InChIInChI=1S/C15H13NO5S/c1-20-14(18)9-5-6-10(11(8-9)16-15(19)21-2)13(17)12-4-3-7-22-12/h3-8H,1-2H3,(H,16,19)
InChIKeyZFIOATRDHJVHHP-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.94
Rot. Bonds4

About methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate

methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate (PubChem CID 23909478) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate
PubChem CID23909478
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Namemethyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate
SMILESCOC(=O)Nc1cc(C(=O)OC)ccc1C(=O)c1cccs1
InChIInChI=1S/C15H13NO5S/c1-20-14(18)9-5-6-10(11(8-9)16-15(19)21-2)13(17)12-4-3-7-22-12/h3-8H,1-2H3,(H,16,19)
InChIKeyZFIOATRDHJVHHP-UHFFFAOYSA-N
XLogP2.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate
CID 5341379
N-[2-(thiophene-2-carbonyl)phenyl]acetamide
CID 18987253
dimethyl 2-[[2-[3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]oxyacetyl]amino]benzene-1,4-dicarboxylate
CID 4248824
methyl 4-(benzenesulfonyl)-3-(thiophene-2-carbonylamino)benzoate
CID 1482745
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
(4-methoxyphenyl)-[2-(thiophene-2-carbonyl)phenyl]methanone
CID 71619058
methyl 2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 2808577
methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 8909985
(4-methoxy-2,3-dimethylphenyl)-thiophen-2-ylmethanone
CID 57091683
2-[[2,5-bis(methoxycarbonyl)phenyl]carbamoyl]benzoic acid
CID 7209741
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446510

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate?
The IUPAC name of methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate (CID 23909478) is methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate.
What is the SMILES notation for methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate?
The canonical SMILES for methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate is COC(=O)Nc1cc(C(=O)OC)ccc1C(=O)c1cccs1.
What is the InChIKey of methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate?
The InChIKey is ZFIOATRDHJVHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c1-20-14(18)9-5-6-10(11(8-9)16-15(19)21-2)13(17)12-4-3-7-22-12/h3-8H,1-2H3,(H,16,19).
What are the key properties of methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate?
methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate has a molecular weight of 319.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methoxycarbonylamino)-4-(thiophene-2-carbonyl)benzoate is sourced from PubChem (CID 23909478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).