(Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile

C19H22N4O3S — CID 6256075

IUPAC(Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
SMILESCCOCCCn1c(SCC(=O)/C(C#N)=C(/C)N)nc2ccccc2c1=O
InChIInChI=1S/C19H22N4O3S/c1-3-26-10-6-9-23-18(25)14-7-4-5-8-16(14)22-19(23)27-12-17(24)15(11-20)13(2)21/h4-5,7-8H,3,6,9-10,12,21H2,1-2H3/b15-13-
InChIKeyKXUNQKDTMALAKO-SQFISAMPSA-N
MW386.48 g/mol
LogP2.24
Rot. Bonds9

About (Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile

(Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile (PubChem CID 6256075) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is (Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
PubChem CID6256075
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name(Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
SMILESCCOCCCn1c(SCC(=O)/C(C#N)=C(/C)N)nc2ccccc2c1=O
InChIInChI=1S/C19H22N4O3S/c1-3-26-10-6-9-23-18(25)14-7-4-5-8-16(14)22-19(23)27-12-17(24)15(11-20)13(2)21/h4-5,7-8H,3,6,9-10,12,21H2,1-2H3/b15-13-
InChIKeyKXUNQKDTMALAKO-SQFISAMPSA-N
XLogP2.24
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-(2-chlorophenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3149128
(Z)-3-amino-2-[2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
CID 98410966
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696328
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2276278
2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2595117
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 7863485
2-[1,2-bis(4-methylphenyl)-2-oxoethyl]sulfanyl-3-(3-ethoxypropyl)quinazolin-4-one
CID 16538776
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 41378392
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11905581
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-carbamoylacetamide
CID 2691088
6-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpyridine-3-carbonitrile
CID 18272945
3-(3-ethoxypropyl)-2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 3646935

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?
The IUPAC name of (Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile (CID 6256075) is (Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?
The canonical SMILES for (Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile is CCOCCCn1c(SCC(=O)/C(C#N)=C(/C)N)nc2ccccc2c1=O.
What is the InChIKey of (Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?
The InChIKey is KXUNQKDTMALAKO-SQFISAMPSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-3-26-10-6-9-23-18(25)14-7-4-5-8-16(14)22-19(23)27-12-17(24)15(11-20)13(2)21/h4-5,7-8H,3,6,9-10,12,21H2,1-2H3/b15-13-.
What are the key properties of (Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?
(Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile has a molecular weight of 386.48 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-2-[2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile is sourced from PubChem (CID 6256075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).