ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate

C21H17ClN2O4S — CID 34201771

IUPACethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1
InChIInChI=1S/C21H17ClN2O4S/c1-2-28-21(27)14-5-3-6-15(11-14)23-19(25)13-8-9-16(22)17(12-13)24-20(26)18-7-4-10-29-18/h3-12H,2H2,1H3,(H,23,25)(H,24,26)
InChIKeyNQEZLMIQFYHKIX-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.08
Rot. Bonds6

About ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate

ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate (PubChem CID 34201771) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
PubChem CID34201771
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Nameethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1
InChIInChI=1S/C21H17ClN2O4S/c1-2-28-21(27)14-5-3-6-15(11-14)23-19(25)13-8-9-16(22)17(12-13)24-20(26)18-7-4-10-29-18/h3-12H,2H2,1H3,(H,23,25)(H,24,26)
InChIKeyNQEZLMIQFYHKIX-UHFFFAOYSA-N
XLogP5.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
N-[2-chloro-5-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 39043632
N-[2-chloro-5-[(3,5-dimethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 42994538
N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 34542770
N-[3-[(3-chloro-4-ethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 1164621
ethyl 4-chloro-3-(pyridine-4-carbonylamino)benzoate
CID 7311998
N-[2-chloro-5-[[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55822443
ethyl 3-[(5-iodothiophene-3-carbonyl)amino]benzoate
CID 78949117
N-[2-chloro-5-[(2,5-diethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26682667
N-[2-chloro-5-[[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 30860283
N-[2-chloro-5-[[3-(tetrazol-1-yl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 34548469
2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492050

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate (CID 34201771) is ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1.
What is the InChIKey of ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate?
The InChIKey is NQEZLMIQFYHKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-2-28-21(27)14-5-3-6-15(11-14)23-19(25)13-8-9-16(22)17(12-13)24-20(26)18-7-4-10-29-18/h3-12H,2H2,1H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate?
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate has a molecular weight of 428.90 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 34201771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).