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

C23H16Cl2N2O2S — CID 18377048

IUPACN-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C23H16Cl2N2O2S/c1-13-17-4-2-3-5-20(17)30-21(13)23(29)27-19-11-8-15(25)12-18(19)22(28)26-16-9-6-14(24)7-10-16/h2-12H,1H3,(H,26,28)(H,27,29)
InChIKeyPMROMFBTYNBPHW-UHFFFAOYSA-N
MW455.37 g/mol
LogP7.02
Rot. Bonds4

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

N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 18377048) has the molecular formula C23H16Cl2N2O2S and a molecular weight of 455.37 g/mol. Its IUPAC name is N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID18377048
Molecular FormulaC23H16Cl2N2O2S
Molecular Weight455.37 g/mol
Exact Mass454.03
IUPAC NameN-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C23H16Cl2N2O2S/c1-13-17-4-2-3-5-20(17)30-21(13)23(29)27-19-11-8-15(25)12-18(19)22(28)26-16-9-6-14(24)7-10-16/h2-12H,1H3,(H,26,28)(H,27,29)
InChIKeyPMROMFBTYNBPHW-UHFFFAOYSA-N
XLogP7.02
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.37
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(methanesulfinylmethyl)thiophene-2-carboxamide
CID 10028986
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-1-benzothiophene-2-carboxamide
CID 10073666
Benzo[b]thiophene-2-carboxamide, 3-chloro-N-[2-[[(4-chlorophenyl)amino]carbonyl]-4-methylphenyl]-
CID 10411684
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[3-(dimethylamino)propyl](methyl)amino}methyl)thiophene-2-carboxamide
CID 18376642
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[2-(diethylamino)ethyl](methyl)amino}methyl)thiophene-2-carboxamide
CID 18376719
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)thiophene-2-carboxamide
CID 18376832
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-[(methylsulfanyl)methyl]thiophene-2-carboxamide
CID 18376839
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-6-methyl-1-benzothiophene-2-carboxamide
CID 18376901
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-{[methyl(1-methylpiperidin-4-yl)amino]methyl}thiophene-2-carboxamide
CID 18376905
3-chloro-N-(2-((4-fluorophenyl)carbamoyl)-4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 2796875
N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-3-[(dimethylamino)methyl]-1-benzothiophene-2-carboxamide
CID 10481025
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376605

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 18377048) is N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide is 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-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is PMROMFBTYNBPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N2O2S/c1-13-17-4-2-3-5-20(17)30-21(13)23(29)27-19-11-8-15(25)12-18(19)22(28)26-16-9-6-14(24)7-10-16/h2-12H,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide?
N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 455.37 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 18377048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).