2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide

C20H17N5OS — CID 122444941

IUPAC2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
SMILESCSc1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIInChI=1S/C20H17N5OS/c1-27-15-9-3-8-14-17(15)24-20(21)25-18(14)19(26)23-11-13-6-2-5-12-7-4-10-22-16(12)13/h2-10H,11H2,1H3,(H,23,26)(H2,21,24,25)
InChIKeyDVGQDYYVGLUGNW-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.41
Rot. Bonds4

About 2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide

2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide (PubChem CID 122444941) has the molecular formula C20H17N5OS and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide.

Molecular Properties

Compound Name2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
PubChem CID122444941
Molecular FormulaC20H17N5OS
Molecular Weight375.46 g/mol
Exact Mass375.12
IUPAC Name2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
SMILESCSc1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12
InChIInChI=1S/C20H17N5OS/c1-27-15-9-3-8-14-17(15)24-20(21)25-18(14)19(26)23-11-13-6-2-5-12-7-4-10-22-16(12)13/h2-10H,11H2,1H3,(H,23,26)(H2,21,24,25)
InChIKeyDVGQDYYVGLUGNW-UHFFFAOYSA-N
XLogP3.41
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide?
The IUPAC name of 2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide (CID 122444941) is 2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide.
What is the SMILES notation for 2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide?
The canonical SMILES for 2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide is CSc1cccc2c(C(=O)NCc3cccc4cccnc34)nc(N)nc12.
What is the InChIKey of 2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide?
The InChIKey is DVGQDYYVGLUGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS/c1-27-15-9-3-8-14-17(15)24-20(21)25-18(14)19(26)23-11-13-6-2-5-12-7-4-10-22-16(12)13/h2-10H,11H2,1H3,(H,23,26)(H2,21,24,25).
What are the key properties of 2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide?
2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide has a molecular weight of 375.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-methylsulfanyl-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide is sourced from PubChem (CID 122444941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).