3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide

C24H24Cl3N5O3S — CID 16731821

IUPAC3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN(C)CC2)c1Cl
InChIInChI=1S/C24H24Cl3N5O3S/c1-31-5-7-32(8-6-31)12-14-13-36-22(20(14)27)24(34)30-21-17(9-16(26)10-18(21)35-2)23(33)29-19-4-3-15(25)11-28-19/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,30,34)(H,28,29,33)
InChIKeyDBENURRVXMYTJS-UHFFFAOYSA-N
MW568.91 g/mol
LogP5.36
Rot. Bonds7

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide (PubChem CID 16731821) has the molecular formula C24H24Cl3N5O3S and a molecular weight of 568.91 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
PubChem CID16731821
Molecular FormulaC24H24Cl3N5O3S
Molecular Weight568.91 g/mol
Exact Mass567.07
IUPAC Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN(C)CC2)c1Cl
InChIInChI=1S/C24H24Cl3N5O3S/c1-31-5-7-32(8-6-31)12-14-13-36-22(20(14)27)24(34)30-21-17(9-16(26)10-18(21)35-2)23(33)29-19-4-3-15(25)11-28-19/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,30,34)(H,28,29,33)
InChIKeyDBENURRVXMYTJS-UHFFFAOYSA-N
XLogP5.36
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.91
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide (CID 16731821) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCN(C)CC2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
The InChIKey is DBENURRVXMYTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl3N5O3S/c1-31-5-7-32(8-6-31)12-14-13-36-22(20(14)27)24(34)30-21-17(9-16(26)10-18(21)35-2)23(33)29-19-4-3-15(25)11-28-19/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,30,34)(H,28,29,33).
What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide has a molecular weight of 568.91 g/mol, XLogP of 5.36, 7 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-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 16731821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).