3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide

C26H27Cl3N4O3S2 — CID 18376650

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCSCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1scc(CN2CCN(C)CC2)c1Cl
InChIInChI=1S/C26H27Cl3N4O3S2/c1-32-7-9-33(10-8-32)13-16-14-38-24(22(16)29)26(35)31-23-20(11-18(28)12-21(23)36-15-37-2)25(34)30-19-5-3-17(27)4-6-19/h3-6,11-12,14H,7-10,13,15H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyDWVANXBVSQFFFC-UHFFFAOYSA-N
MW614.02 g/mol
LogP6.66
Rot. Bonds9

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 18376650) has the molecular formula C26H27Cl3N4O3S2 and a molecular weight of 614.02 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
PubChem CID18376650
Molecular FormulaC26H27Cl3N4O3S2
Molecular Weight614.02 g/mol
Exact Mass612.06
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCSCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1scc(CN2CCN(C)CC2)c1Cl
InChIInChI=1S/C26H27Cl3N4O3S2/c1-32-7-9-33(10-8-32)13-16-14-38-24(22(16)29)26(35)31-23-20(11-18(28)12-21(23)36-15-37-2)25(34)30-19-5-3-17(27)4-6-19/h3-6,11-12,14H,7-10,13,15H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyDWVANXBVSQFFFC-UHFFFAOYSA-N
XLogP6.66
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.02
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide (CID 18376650) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide is CSCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1scc(CN2CCN(C)CC2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is DWVANXBVSQFFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl3N4O3S2/c1-32-7-9-33(10-8-32)13-16-14-38-24(22(16)29)26(35)31-23-20(11-18(28)12-21(23)36-15-37-2)25(34)30-19-5-3-17(27)4-6-19/h3-6,11-12,14H,7-10,13,15H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 614.02 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-(methylsulfanylmethoxy)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).