3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide

C20H15Cl3N2O2S2 — CID 18376839

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide
SMILESCSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C20H15Cl3N2O2S2/c1-28-9-11-10-29-18(17(11)23)20(27)25-16-7-4-13(22)8-15(16)19(26)24-14-5-2-12(21)3-6-14/h2-8,10H,9H2,1H3,(H,24,26)(H,25,27)
InChIKeyHJPGTJZRQOHFSA-UHFFFAOYSA-N
MW485.85 g/mol
LogP7.08
Rot. Bonds6

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide (PubChem CID 18376839) has the molecular formula C20H15Cl3N2O2S2 and a molecular weight of 485.85 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide
PubChem CID18376839
Molecular FormulaC20H15Cl3N2O2S2
Molecular Weight485.85 g/mol
Exact Mass483.96
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide
SMILESCSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl
InChIInChI=1S/C20H15Cl3N2O2S2/c1-28-9-11-10-29-18(17(11)23)20(27)25-16-7-4-13(22)8-15(16)19(26)24-14-5-2-12(21)3-6-14/h2-8,10H,9H2,1H3,(H,24,26)(H,25,27)
InChIKeyHJPGTJZRQOHFSA-UHFFFAOYSA-N
XLogP7.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.85
LogP ≤ 57.08
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]-4-(methylsulfanylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide (CID 18376839) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide is CSCc1csc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide?
The InChIKey is HJPGTJZRQOHFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3N2O2S2/c1-28-9-11-10-29-18(17(11)23)20(27)25-16-7-4-13(22)8-15(16)19(26)24-14-5-2-12(21)3-6-14/h2-8,10H,9H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(methylsulfanylmethyl)thiophene-2-carboxamide has a molecular weight of 485.85 g/mol, XLogP of 7.08, 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]-4-(methylsulfanylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18376839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).