4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide

C16H14ClN3OS — CID 122185986

IUPAC4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide
SMILESCc1cc(NCc2sccc2Cl)c2cccc(C(N)=O)c2n1
InChIInChI=1S/C16H14ClN3OS/c1-9-7-13(19-8-14-12(17)5-6-22-14)10-3-2-4-11(16(18)21)15(10)20-9/h2-7H,8H2,1H3,(H2,18,21)(H,19,20)
InChIKeySZPKJRDPYONVPJ-UHFFFAOYSA-N
MW331.83 g/mol
LogP3.97
Rot. Bonds4

About 4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide

4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide (PubChem CID 122185986) has the molecular formula C16H14ClN3OS and a molecular weight of 331.83 g/mol. Its IUPAC name is 4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide.

Molecular Properties

Compound Name4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide
PubChem CID122185986
Molecular FormulaC16H14ClN3OS
Molecular Weight331.83 g/mol
Exact Mass331.05
IUPAC Name4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide
SMILESCc1cc(NCc2sccc2Cl)c2cccc(C(N)=O)c2n1
InChIInChI=1S/C16H14ClN3OS/c1-9-7-13(19-8-14-12(17)5-6-22-14)10-3-2-4-11(16(18)21)15(10)20-9/h2-7H,8H2,1H3,(H2,18,21)(H,19,20)
InChIKeySZPKJRDPYONVPJ-UHFFFAOYSA-N
XLogP3.97
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide?
The IUPAC name of 4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide (CID 122185986) is 4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide.
What is the SMILES notation for 4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide?
The canonical SMILES for 4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide is Cc1cc(NCc2sccc2Cl)c2cccc(C(N)=O)c2n1.
What is the InChIKey of 4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide?
The InChIKey is SZPKJRDPYONVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3OS/c1-9-7-13(19-8-14-12(17)5-6-22-14)10-3-2-4-11(16(18)21)15(10)20-9/h2-7H,8H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide?
4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide has a molecular weight of 331.83 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorothiophen-2-yl)methylamino]-2-methylquinoline-8-carboxamide is sourced from PubChem (CID 122185986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).