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'}

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

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Launch Full Analysis

Related Compounds

1-[4-(6-chloro-7-piperidin-1-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 118018882
1-[4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010164
1-[4-[6-chloro-7-(2-fluoro-5-methylphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328447
1-[4-[6-chloro-7-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 136950958
1-[4-[6-chloro-7-(3-methoxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019100
2-[2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]phenyl]acetonitrile
CID 118019131
2-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]-3-fluorobenzonitrile
CID 118018950
1-[4-(6-methyl-7-thiophen-2-ylquinazolin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 146551697
N-[1-[6-chloro-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-7-yl]isoquinolin-3-yl]-2-hydroxyacetamide
CID 146625084
1-[4-[6-chloro-7-(2,4-difluorophenyl)-8-hydroxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010320
1-[4-[6,8-dichloro-7-(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010193
1-[4-(7-chloro-6-isocyanoquinazolin-4-yl)-2-isocyanopiperazin-1-yl]prop-2-en-1-one
CID 123926288

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).