2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile

C20H23N3O2S — CID 134252977

IUPAC2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile
SMILESC=CCOC1N=C(SCC#N)NC2=C1C(C)(C)Cc1ccc(OC)cc12
InChIInChI=1S/C20H23N3O2S/c1-5-9-25-18-16-17(22-19(23-18)26-10-8-21)15-11-14(24-4)7-6-13(15)12-20(16,2)3/h5-7,11,18H,1,9-10,12H2,2-4H3,(H,22,23)
InChIKeyXZXWXQGRXCOHKD-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.73
Rot. Bonds5

About 2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile

2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile (PubChem CID 134252977) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile
PubChem CID134252977
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile
SMILESC=CCOC1N=C(SCC#N)NC2=C1C(C)(C)Cc1ccc(OC)cc12
InChIInChI=1S/C20H23N3O2S/c1-5-9-25-18-16-17(22-19(23-18)26-10-8-21)15-11-14(24-4)7-6-13(15)12-20(16,2)3/h5-7,11,18H,1,9-10,12H2,2-4H3,(H,22,23)
InChIKeyXZXWXQGRXCOHKD-UHFFFAOYSA-N
XLogP3.73
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile with MolForge

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Related Compounds

(2Z)-2-(6-methoxy-2,2-dimethyl-3H-inden-1-ylidene)acetonitrile
CID 70237051
N-[2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-6H-benzo[h]quinazolin-2-yl)sulfanyl]ethyl]methanimine
CID 126640055
9-methoxy-6,6-dimethyl-1,5-dihydrobenzo[h]quinazolin-2-one
CID 57246441
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 7534211
7-fluoro-2-methoxy-10,10-dimethyl-9H-phenanthrene
CID 175802586
7-methoxy-1-(prop-2-enylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79247587
4-ethenyl-6-methoxy-1,4-dihydro-3,1-benzoxazin-2-one
CID 154709488
5-methoxy-2,2-dimethyl-3H-inden-1-one
CID 10330158
3-(2,4-dimethoxyphenyl)sulfanylpropanenitrile
CID 117033972
3-(4-methoxy-2-methylphenyl)sulfanylpropanenitrile
CID 117033970
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370
(3S)-5',6-dimethoxy-3'-(4-prop-2-enoxyphenyl)spiro[1,2-dihydroindene-3,1'-indene]
CID 11058675

Frequently Asked Questions

What is the IUPAC name of 2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile?
The IUPAC name of 2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile (CID 134252977) is 2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile.
What is the SMILES notation for 2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile?
The canonical SMILES for 2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile is C=CCOC1N=C(SCC#N)NC2=C1C(C)(C)Cc1ccc(OC)cc12.
What is the InChIKey of 2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile?
The InChIKey is XZXWXQGRXCOHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-5-9-25-18-16-17(22-19(23-18)26-10-8-21)15-11-14(24-4)7-6-13(15)12-20(16,2)3/h5-7,11,18H,1,9-10,12H2,2-4H3,(H,22,23).
What are the key properties of 2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile?
2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile has a molecular weight of 369.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-methoxy-5,5-dimethyl-4-prop-2-enoxy-4,6-dihydro-1H-benzo[h]quinazolin-2-yl)sulfanyl]acetonitrile is sourced from PubChem (CID 134252977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).