1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C20H21ClN4OS — CID 145049000

IUPAC1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C/C=C(\SC)c1cc2ncnc(N3CCN(C(=O)C=C)CC3)c2cc1Cl
InChIInChI=1S/C20H21ClN4OS/c1-4-6-18(27-3)14-12-17-15(11-16(14)21)20(23-13-22-17)25-9-7-24(8-10-25)19(26)5-2/h4-6,11-13H,1-2,7-10H2,3H3/b18-6-
InChIKeyKZIXFUTWNOKBLL-FXBPXSCXSA-N
MW400.94 g/mol
LogP4.01
Rot. Bonds5

About 1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 145049000) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID145049000
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=C/C=C(\SC)c1cc2ncnc(N3CCN(C(=O)C=C)CC3)c2cc1Cl
InChIInChI=1S/C20H21ClN4OS/c1-4-6-18(27-3)14-12-17-15(11-16(14)21)20(23-13-22-17)25-9-7-24(8-10-25)19(26)5-2/h4-6,11-13H,1-2,7-10H2,3H3/b18-6-
InChIKeyKZIXFUTWNOKBLL-FXBPXSCXSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 145049000) is 1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=C/C=C(\SC)c1cc2ncnc(N3CCN(C(=O)C=C)CC3)c2cc1Cl.
What is the InChIKey of 1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KZIXFUTWNOKBLL-FXBPXSCXSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-4-6-18(27-3)14-12-17-15(11-16(14)21)20(23-13-22-17)25-9-7-24(8-10-25)19(26)5-2/h4-6,11-13H,1-2,7-10H2,3H3/b18-6-.
What are the key properties of 1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 400.94 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145049000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).