7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one

C21H23N3O2S — CID 138696820

IUPAC7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCC(O)CC2)nc2cc(Nc3ccccc3)ccc12
InChIInChI=1S/C21H23N3O2S/c25-16-7-9-17(10-8-16)27-13-20-23-19-12-15(6-11-18(19)21(26)24-20)22-14-4-2-1-3-5-14/h1-6,11-12,16-17,22,25H,7-10,13H2,(H,23,24,26)
InChIKeyONECDCLNNWTATJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.20
Rot. Bonds5

About 7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one

7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 138696820) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID138696820
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSC2CCC(O)CC2)nc2cc(Nc3ccccc3)ccc12
InChIInChI=1S/C21H23N3O2S/c25-16-7-9-17(10-8-16)27-13-20-23-19-12-15(6-11-18(19)21(26)24-20)22-14-4-2-1-3-5-14/h1-6,11-12,16-17,22,25H,7-10,13H2,(H,23,24,26)
InChIKeyONECDCLNNWTATJ-UHFFFAOYSA-N
XLogP4.20
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175701929
7-(cyclopentylamino)-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-4-one;hydrochloride
CID 138697136
7-(cyclopentylamino)-6-fluoro-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138696942
7-amino-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696770
5-fluoro-7-hydroxy-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 138697166
7-(dimethylamino)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696777
7-[(1-methylsulfonylpiperidin-3-yl)amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138697081
7-(cyclopropylmethoxy)-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696904
methane;7-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 160676411
N-(4-anilinophenyl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137258775
2-(oxan-4-ylsulfanylmethyl)-7-(piperidin-4-ylmethoxy)-3H-quinazolin-4-one
CID 170749553
(4-oxo-3H-quinazolin-2-yl)methyl 2-(4-anilinophenoxy)acetate
CID 135734764

Frequently Asked Questions

What is the IUPAC name of 7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one (CID 138696820) is 7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(Nc3ccccc3)ccc12.
What is the InChIKey of 7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is ONECDCLNNWTATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-16-7-9-17(10-8-16)27-13-20-23-19-12-15(6-11-18(19)21(26)24-20)22-14-4-2-1-3-5-14/h1-6,11-12,16-17,22,25H,7-10,13H2,(H,23,24,26).
What are the key properties of 7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one?
7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 381.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 138696820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).