N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide

C28H27N5O2S — CID 171572780

IUPACN,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide
SMILESCNC(=O)c1ccc2nc(C)c(N3CCN(Cc4ccc5c(c4)[nH]c(=O)c4cscc45)CC3)cc2c1
InChIInChI=1S/C28H27N5O2S/c1-17-26(13-20-12-19(27(34)29-2)4-6-24(20)30-17)33-9-7-32(8-10-33)14-18-3-5-21-22-15-36-16-23(22)28(35)31-25(21)11-18/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,29,34)(H,31,35)
InChIKeyCHSTYPOPAKBSDJ-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.28
Rot. Bonds4

About N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide

N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide (PubChem CID 171572780) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide
PubChem CID171572780
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC NameN,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide
SMILESCNC(=O)c1ccc2nc(C)c(N3CCN(Cc4ccc5c(c4)[nH]c(=O)c4cscc45)CC3)cc2c1
InChIInChI=1S/C28H27N5O2S/c1-17-26(13-20-12-19(27(34)29-2)4-6-24(20)30-17)33-9-7-32(8-10-33)14-18-3-5-21-22-15-36-16-23(22)28(35)31-25(21)11-18/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,29,34)(H,31,35)
InChIKeyCHSTYPOPAKBSDJ-UHFFFAOYSA-N
XLogP4.28
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide?
The IUPAC name of N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide (CID 171572780) is N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide.
What is the SMILES notation for N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide?
The canonical SMILES for N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide is CNC(=O)c1ccc2nc(C)c(N3CCN(Cc4ccc5c(c4)[nH]c(=O)c4cscc45)CC3)cc2c1.
What is the InChIKey of N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide?
The InChIKey is CHSTYPOPAKBSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-17-26(13-20-12-19(27(34)29-2)4-6-24(20)30-17)33-9-7-32(8-10-33)14-18-3-5-21-22-15-36-16-23(22)28(35)31-25(21)11-18/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,29,34)(H,31,35).
What are the key properties of N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide?
N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-3-[4-[(4-oxo-5H-thieno[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]quinoline-6-carboxamide is sourced from PubChem (CID 171572780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).