4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C22H21ClN2O3S — CID 110529597

IUPAC4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCOc1cccc(C2NC(=S)NC3=C2C(=O)CCC3)c1OCc1ccccc1Cl
InChIInChI=1S/C22H21ClN2O3S/c1-27-18-11-4-7-14(21(18)28-12-13-6-2-3-8-15(13)23)20-19-16(24-22(29)25-20)9-5-10-17(19)26/h2-4,6-8,11,20H,5,9-10,12H2,1H3,(H2,24,25,29)
InChIKeyWSXMYHJBQGCOLU-UHFFFAOYSA-N
MW428.94 g/mol
LogP4.45
Rot. Bonds5

About 4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 110529597) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is 4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID110529597
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCOc1cccc(C2NC(=S)NC3=C2C(=O)CCC3)c1OCc1ccccc1Cl
InChIInChI=1S/C22H21ClN2O3S/c1-27-18-11-4-7-14(21(18)28-12-13-6-2-3-8-15(13)23)20-19-16(24-22(29)25-20)9-5-10-17(19)26/h2-4,6-8,11,20H,5,9-10,12H2,1H3,(H2,24,25,29)
InChIKeyWSXMYHJBQGCOLU-UHFFFAOYSA-N
XLogP4.45
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529470
4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529624
4-(3-methoxy-2-phenylmethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529051
4-(2-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 10754643
4-(3-methoxy-2-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528153
(4S)-4-(2-methoxyphenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 7064776
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529331
7-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 16763366
(4R)-4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepin-7-one
CID 136910290
ethyl (4S)-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043052
1-[(4S)-4-[2-[(2-chlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1302717
4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529561

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of 4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 110529597) is 4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for 4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for 4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is COc1cccc(C2NC(=S)NC3=C2C(=O)CCC3)c1OCc1ccccc1Cl.
What is the InChIKey of 4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is WSXMYHJBQGCOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-27-18-11-4-7-14(21(18)28-12-13-6-2-3-8-15(13)23)20-19-16(24-22(29)25-20)9-5-10-17(19)26/h2-4,6-8,11,20H,5,9-10,12H2,1H3,(H2,24,25,29).
What are the key properties of 4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 428.94 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 110529597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).