4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide

C26H22ClN3O2S — CID 5059453

IUPAC4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide
SMILESCc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN3O2S/c1-16-7-5-6-10-20(16)30-26-21(25(32)29-15-17-11-13-19(27)14-12-17)22(28)24(33-26)23(31)18-8-3-2-4-9-18/h2-14,30H,15,28H2,1H3,(H,29,32)
InChIKeyASOXJOVNDGTAEA-UHFFFAOYSA-N
MW476.00 g/mol
LogP6.20
Rot. Bonds7

About 4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide

4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide (PubChem CID 5059453) has the molecular formula C26H22ClN3O2S and a molecular weight of 476.00 g/mol. Its IUPAC name is 4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide
PubChem CID5059453
Molecular FormulaC26H22ClN3O2S
Molecular Weight476.00 g/mol
Exact Mass475.11
IUPAC Name4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide
SMILESCc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C26H22ClN3O2S/c1-16-7-5-6-10-20(16)30-26-21(25(32)29-15-17-11-13-19(27)14-12-17)22(28)24(33-26)23(31)18-8-3-2-4-9-18/h2-14,30H,15,28H2,1H3,(H,29,32)
InChIKeyASOXJOVNDGTAEA-UHFFFAOYSA-N
XLogP6.20
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide?
The IUPAC name of 4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide (CID 5059453) is 4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide?
The canonical SMILES for 4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide is Cc1ccccc1Nc1sc(C(=O)c2ccccc2)c(N)c1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide?
The InChIKey is ASOXJOVNDGTAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2S/c1-16-7-5-6-10-20(16)30-26-21(25(32)29-15-17-11-13-19(27)14-12-17)22(28)24(33-26)23(31)18-8-3-2-4-9-18/h2-14,30H,15,28H2,1H3,(H,29,32).
What are the key properties of 4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide?
4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide has a molecular weight of 476.00 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzoyl-N-[(4-chlorophenyl)methyl]-2-(2-methylanilino)thiophene-3-carboxamide is sourced from PubChem (CID 5059453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).