2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

C20H20N2OS — CID 135464578

IUPAC2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESC#CCSc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H20N2OS/c1-2-12-24-19-21-17-15-9-5-4-8-14(15)13-20(10-6-3-7-11-20)16(17)18(23)22-19/h1,4-5,8-9H,3,6-7,10-13H2,(H,21,22,23)
InChIKeyNKYSCVCHOFSWQV-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.92
Rot. Bonds2

About 2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 135464578) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID135464578
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESC#CCSc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H20N2OS/c1-2-12-24-19-21-17-15-9-5-4-8-14(15)13-20(10-6-3-7-11-20)16(17)18(23)22-19/h1,4-5,8-9H,3,6-7,10-13H2,(H,21,22,23)
InChIKeyNKYSCVCHOFSWQV-UHFFFAOYSA-N
XLogP3.92
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cycloheptane]-4-one
CID 172643660
2-benzylsulfanyl-9-methylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135522146
2-(diethylaminomethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135450618
9-methyl-2-[(4-methylphenyl)methylsulfanyl]spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135457075
2-(morpholin-4-ium-4-ylmethyl)spiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135608538
N'-(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)benzohydrazide
CID 135408350
1-ethyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea
CID 135525908
4-benzyl-2-prop-2-ynylsulfanylspiro[6H-benzo[f]quinoxaline-5,1'-cyclopentane]-3-one
CID 23853342
3-(4-methylphenyl)-2-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)methylsulfanyl]spiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
CID 135539423
5-ethyl-5-methyl-2-propylsulfanyl-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135408917
1-cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea
CID 135467385
(5R)-5-cyclohexyl-5-methyl-2-(2-methylprop-2-enylsulfanyl)-3,6-dihydrobenzo[h]quinazolin-4-one
CID 135714927

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 135464578) is 2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is C#CCSc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is NKYSCVCHOFSWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-2-12-24-19-21-17-15-9-5-4-8-14(15)13-20(10-6-3-7-11-20)16(17)18(23)22-19/h1,4-5,8-9H,3,6-7,10-13H2,(H,21,22,23).
What are the key properties of 2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 336.46 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynylsulfanylspiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 135464578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).