4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

C23H32N2O3S — CID 110528071

IUPAC4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCCCCOc1ccc(C2NC(=S)N(CCC)C3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C23H32N2O3S/c1-4-6-7-14-28-19-12-11-16(15-20(19)27-3)22-21-17(9-8-10-18(21)26)25(13-5-2)23(29)24-22/h11-12,15,22H,4-10,13-14H2,1-3H3,(H,24,29)
InChIKeyPCVXGCZJPKWDSD-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.91
Rot. Bonds9

About 4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110528071) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
PubChem CID110528071
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCCCCOc1ccc(C2NC(=S)N(CCC)C3=C2C(=O)CCC3)cc1OC
InChIInChI=1S/C23H32N2O3S/c1-4-6-7-14-28-19-12-11-16(15-20(19)27-3)22-21-17(9-8-10-18(21)26)25(13-5-2)23(29)24-22/h11-12,15,22H,4-10,13-14H2,1-3H3,(H,24,29)
InChIKeyPCVXGCZJPKWDSD-UHFFFAOYSA-N
XLogP4.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one with MolForge

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Related Compounds

4-(3-ethoxy-4-pentoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528570
4-(3,5-dimethoxy-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528075
4-(2-hexoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528003
4-(3-chloro-4-ethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110527889
4-(3-ethoxy-4-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528207
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528704
1-methyl-4-(4-pentoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528799
4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529134
4-[4-[(4-methylphenyl)methoxy]phenyl]-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528099
4-(3-methoxy-4-propan-2-yloxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528803
4-(3-methoxy-2-phenylmethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528153
4-(3,4-diethoxy-5-nitrophenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528139

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The IUPAC name of 4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110528071) is 4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.
What is the SMILES notation for 4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The canonical SMILES for 4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CCCCCOc1ccc(C2NC(=S)N(CCC)C3=C2C(=O)CCC3)cc1OC.
What is the InChIKey of 4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The InChIKey is PCVXGCZJPKWDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-4-6-7-14-28-19-12-11-16(15-20(19)27-3)22-21-17(9-8-10-18(21)26)25(13-5-2)23(29)24-22/h11-12,15,22H,4-10,13-14H2,1-3H3,(H,24,29).
What are the key properties of 4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 416.59 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110528071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).