(3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate

C18H18ClNO4S — CID 7879705

IUPAC(3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1
InChIInChI=1S/C18H18ClNO4S/c1-18(2,3)15(21)10-24-17(23)12-7-6-11(19)9-13(12)20-16(22)14-5-4-8-25-14/h4-9H,10H2,1-3H3,(H,20,22)
InChIKeyRKTYSPMWBFOBJC-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.43
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate

(3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate (PubChem CID 7879705) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate
PubChem CID7879705
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1
InChIInChI=1S/C18H18ClNO4S/c1-18(2,3)15(21)10-24-17(23)12-7-6-11(19)9-13(12)20-16(22)14-5-4-8-25-14/h4-9H,10H2,1-3H3,(H,20,22)
InChIKeyRKTYSPMWBFOBJC-UHFFFAOYSA-N
XLogP4.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-(thiophene-2-carbonylamino)benzoate
CID 7879659
(2-oxo-2-pyrrolidin-1-ylethyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate
CID 7879714
methyl 4-[(2,5-dichlorophenyl)carbamoyl]-2-(thiophene-2-carbonylamino)benzoate
CID 5341379
N-(5-chloro-2-methylphenyl)thiophene-2-carboxamide
CID 795521
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2,4-dichlorobenzoate
CID 4858613
(2-amino-2-oxoethyl) 4,5-dimethoxy-2-(thiophene-2-carbonylamino)benzoate
CID 2623709
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 51147954
N-[2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl]thiophene-2-carboxamide
CID 142141961
N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 8868793
N-[5-chloro-2-(2-hydroxyethyl)phenyl]thiophene-2-carboxamide
CID 164851927
ethyl 4-chloro-2-[(2,6-dichlorobenzoyl)amino]benzoate
CID 44577383
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)benzoate
CID 55537612

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate (CID 7879705) is (3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate is CC(C)(C)C(=O)COC(=O)c1ccc(Cl)cc1NC(=O)c1cccs1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate?
The InChIKey is RKTYSPMWBFOBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c1-18(2,3)15(21)10-24-17(23)12-7-6-11(19)9-13(12)20-16(22)14-5-4-8-25-14/h4-9H,10H2,1-3H3,(H,20,22).
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate?
(3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate has a molecular weight of 379.87 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-chloro-2-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 7879705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).