3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide

C25H20Cl3N3O2S — CID 18376959

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)Cc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C25H20Cl3N3O2S/c1-31(2)13-14-3-9-18-21(11-14)34-23(22(18)28)25(33)30-20-10-6-16(27)12-19(20)24(32)29-17-7-4-15(26)5-8-17/h3-12H,13H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyMQKQSGLRSREOQS-UHFFFAOYSA-N
MW532.88 g/mol
LogP7.43
Rot. Bonds6

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 18376959) has the molecular formula C25H20Cl3N3O2S and a molecular weight of 532.88 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
PubChem CID18376959
Molecular FormulaC25H20Cl3N3O2S
Molecular Weight532.88 g/mol
Exact Mass531.03
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
SMILESCN(C)Cc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C25H20Cl3N3O2S/c1-31(2)13-14-3-9-18-21(11-14)34-23(22(18)28)25(33)30-20-10-6-16(27)12-19(20)24(32)29-17-7-4-15(26)5-8-17/h3-12H,13H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyMQKQSGLRSREOQS-UHFFFAOYSA-N
XLogP7.43
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.88
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide (CID 18376959) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide is CN(C)Cc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is MQKQSGLRSREOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3N3O2S/c1-31(2)13-14-3-9-18-21(11-14)34-23(22(18)28)25(33)30-20-10-6-16(27)12-19(20)24(32)29-17-7-4-15(26)5-8-17/h3-12H,13H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 532.88 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-6-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18376959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).