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

C25H25Cl3N4O3S — CID 16731819

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1scc(CN2CCN(C)CC2)c1Cl
InChIInChI=1S/C25H25Cl3N4O3S/c1-31-7-9-32(10-8-31)13-15-14-36-23(21(15)28)25(34)30-22-19(11-17(27)12-20(22)35-2)24(33)29-18-5-3-16(26)4-6-18/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyCFYDJHKIUFGPDT-UHFFFAOYSA-N
MW567.93 g/mol
LogP5.97
Rot. Bonds7

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 16731819) has the molecular formula C25H25Cl3N4O3S and a molecular weight of 567.93 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
PubChem CID16731819
Molecular FormulaC25H25Cl3N4O3S
Molecular Weight567.93 g/mol
Exact Mass566.07
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cc2)c1NC(=O)c1scc(CN2CCN(C)CC2)c1Cl
InChIInChI=1S/C25H25Cl3N4O3S/c1-31-7-9-32(10-8-31)13-15-14-36-23(21(15)28)25(34)30-22-19(11-17(27)12-20(22)35-2)24(33)29-18-5-3-16(26)4-6-18/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyCFYDJHKIUFGPDT-UHFFFAOYSA-N
XLogP5.97
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.93
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide (CID 16731819) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-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-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide is COc1cc(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-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is CFYDJHKIUFGPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N4O3S/c1-31-7-9-32(10-8-31)13-15-14-36-23(21(15)28)25(34)30-22-19(11-17(27)12-20(22)35-2)24(33)29-18-5-3-16(26)4-6-18/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 567.93 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 16731819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).