N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide

C25H21Cl2N3O2S — CID 10481025

IUPACN-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)Cc1c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C25H21Cl2N3O2S/c1-30(2)14-20-18-5-3-4-6-22(18)33-23(20)25(32)29-21-12-9-16(27)13-19(21)24(31)28-17-10-7-15(26)8-11-17/h3-13H,14H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyGUWHVNCCIYIYIP-UHFFFAOYSA-N
MW498.44 g/mol
LogP6.77
Rot. Bonds6

About N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide

N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 10481025) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
PubChem CID10481025
Molecular FormulaC25H21Cl2N3O2S
Molecular Weight498.44 g/mol
Exact Mass497.07
IUPAC NameN-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)Cc1c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C25H21Cl2N3O2S/c1-30(2)14-20-18-5-3-4-6-22(18)33-23(20)25(32)29-21-12-9-16(27)13-19(21)24(31)28-17-10-7-15(26)8-11-17/h3-13H,14H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyGUWHVNCCIYIYIP-UHFFFAOYSA-N
XLogP6.77
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide (CID 10481025) is N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide is CN(C)Cc1c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12.
What is the InChIKey of N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GUWHVNCCIYIYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c1-30(2)14-20-18-5-3-4-6-22(18)33-23(20)25(32)29-21-12-9-16(27)13-19(21)24(31)28-17-10-7-15(26)8-11-17/h3-13H,14H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide?
N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 498.44 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10481025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).