tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate

C27H22Cl2N2O4S — CID 67512672

IUPACtert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl2N2O4S/c1-27(2,3)35-26(34)18-13-12-17(14-20(18)24(32)30-16-10-8-15(28)9-11-16)31-25(33)23-22(29)19-6-4-5-7-21(19)36-23/h4-14H,1-3H3,(H,30,32)(H,31,33)
InChIKeyXISNHSZLGQNSNS-UHFFFAOYSA-N
MW541.46 g/mol
LogP7.67
Rot. Bonds5

About tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate

tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate (PubChem CID 67512672) has the molecular formula C27H22Cl2N2O4S and a molecular weight of 541.46 g/mol. Its IUPAC name is tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate
PubChem CID67512672
Molecular FormulaC27H22Cl2N2O4S
Molecular Weight541.46 g/mol
Exact Mass540.07
IUPAC Nametert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl2N2O4S/c1-27(2,3)35-26(34)18-13-12-17(14-20(18)24(32)30-16-10-8-15(28)9-11-16)31-25(33)23-22(29)19-6-4-5-7-21(19)36-23/h4-14H,1-3H3,(H,30,32)(H,31,33)
InChIKeyXISNHSZLGQNSNS-UHFFFAOYSA-N
XLogP7.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.46
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
3-chloro-N-[2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1010573
N-(3-acetylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 681064
3-chloro-N-(3-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 78796805
3-chloro-N-[4-(2,2,2-trifluoroethoxy)phenyl]-1-benzothiophene-2-carboxamide
CID 134010363
3-chloro-N-[4-(4-methoxybenzoyl)phenyl]-1-benzothiophene-2-carboxamide;methane
CID 160752095
N-(3-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 607008
methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 67512563
3-chloro-N-[2-methoxy-6-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 18376667
N-[2-[(4-chlorophenyl)carbamoyl]-4-methylphenyl]-3-hydroxy-1-benzothiophene-2-carboxamide
CID 54738720
3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 51319186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate?
The IUPAC name of tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate (CID 67512672) is tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate.
What is the SMILES notation for tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate?
The canonical SMILES for tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate is CC(C)(C)OC(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate?
The InChIKey is XISNHSZLGQNSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4S/c1-27(2,3)35-26(34)18-13-12-17(14-20(18)24(32)30-16-10-8-15(28)9-11-16)31-25(33)23-22(29)19-6-4-5-7-21(19)36-23/h4-14H,1-3H3,(H,30,32)(H,31,33).
What are the key properties of tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate?
tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate has a molecular weight of 541.46 g/mol, XLogP of 7.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-[(4-chlorophenyl)carbamoyl]benzoate is sourced from PubChem (CID 67512672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).