(E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile

C19H15ClN4O3S — CID 6223631

IUPAC(E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1
InChIInChI=1S/C19H15ClN4O3S/c1-11(22)15(8-21)17(25)10-28-19-23-16-7-12(20)4-5-14(16)18(26)24(19)9-13-3-2-6-27-13/h2-7H,9-10,22H2,1H3/b15-11+
InChIKeyWSKISGCJQJFNNT-RVDMUPIBSA-N
MW414.87 g/mol
LogP3.11
Rot. Bonds6

About (E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile

(E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile (PubChem CID 6223631) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is (E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
PubChem CID6223631
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Name(E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
SMILESC/C(N)=C(/C#N)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1
InChIInChI=1S/C19H15ClN4O3S/c1-11(22)15(8-21)17(25)10-28-19-23-16-7-12(20)4-5-14(16)18(26)24(19)9-13-3-2-6-27-13/h2-7H,9-10,22H2,1H3/b15-11+
InChIKeyWSKISGCJQJFNNT-RVDMUPIBSA-N
XLogP3.11
TPSA114.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7558522
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 31103896
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46526722
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2108704
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-(1-phenylethyl)acetamide
CID 46811148
N-carbamoyl-2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 4818989
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 4818950
7-chloro-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methylsulfanyl]quinazolin-4-one
CID 4818921
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 4821809
7-chloro-2-[(2,5-dimethylphenyl)methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 7906332
7-chloro-3-(furan-2-ylmethyl)-2-(oxolan-2-ylmethylsulfanyl)quinazolin-4-one
CID 17392958
1-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide
CID 55525299

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile (CID 6223631) is (E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile is C/C(N)=C(/C#N)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1.
What is the InChIKey of (E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?
The InChIKey is WSKISGCJQJFNNT-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c1-11(22)15(8-21)17(25)10-28-19-23-16-7-12(20)4-5-14(16)18(26)24(19)9-13-3-2-6-27-13/h2-7H,9-10,22H2,1H3/b15-11+.
What are the key properties of (E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?
(E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile has a molecular weight of 414.87 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile is sourced from PubChem (CID 6223631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).