4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile

C27H25Cl2N5OS — CID 5330099

IUPAC4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C27H25Cl2N5OS/c1-33-5-7-34(8-6-33)15-20-9-18(16-36-20)17-3-4-21-24(10-17)31-14-19(13-30)27(21)32-25-12-26(35-2)23(29)11-22(25)28/h3-4,9-12,14,16H,5-8,15H2,1-2H3,(H,31,32)
InChIKeyNPWDRTZQIHHHNK-UHFFFAOYSA-N
MW538.50 g/mol
LogP6.64
Rot. Bonds6

About 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile

4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 5330099) has the molecular formula C27H25Cl2N5OS and a molecular weight of 538.50 g/mol. Its IUPAC name is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID5330099
Molecular FormulaC27H25Cl2N5OS
Molecular Weight538.50 g/mol
Exact Mass537.12
IUPAC Name4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl
InChIInChI=1S/C27H25Cl2N5OS/c1-33-5-7-34(8-6-33)15-20-9-18(16-36-20)17-3-4-21-24(10-17)31-14-19(13-30)27(21)32-25-12-26(35-2)23(29)11-22(25)28/h3-4,9-12,14,16H,5-8,15H2,1-2H3,(H,31,32)
InChIKeyNPWDRTZQIHHHNK-UHFFFAOYSA-N
XLogP6.64
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (CID 5330099) is 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is NPWDRTZQIHHHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N5OS/c1-33-5-7-34(8-6-33)15-20-9-18(16-36-20)17-3-4-21-24(10-17)31-14-19(13-30)27(21)32-25-12-26(35-2)23(29)11-22(25)28/h3-4,9-12,14,16H,5-8,15H2,1-2H3,(H,31,32).
What are the key properties of 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 538.50 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 5330099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).