4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C20H25N3O5S — CID 110529575

IUPAC4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCCCCCOc1c(OC)cc(C2NC(=S)NC3=C2C(=O)CCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O5S/c1-3-4-5-9-28-19-14(23(25)26)10-12(11-16(19)27-2)18-17-13(21-20(29)22-18)7-6-8-15(17)24/h10-11,18H,3-9H2,1-2H3,(H2,21,22,29)
InChIKeyOCFXZIYVBHDAHE-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.70
Rot. Bonds8

About 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 110529575) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID110529575
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESCCCCCOc1c(OC)cc(C2NC(=S)NC3=C2C(=O)CCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O5S/c1-3-4-5-9-28-19-14(23(25)26)10-12(11-16(19)27-2)18-17-13(21-20(29)22-18)7-6-8-15(17)24/h10-11,18H,3-9H2,1-2H3,(H2,21,22,29)
InChIKeyOCFXZIYVBHDAHE-UHFFFAOYSA-N
XLogP3.70
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529134
4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529561
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529331
methyl 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846553
4-(3-ethoxy-5-nitro-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528197
4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529662
4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529204
4-(3,4-diethoxy-5-nitrophenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528139
methyl 4-(4-butoxy-3-methoxy-5-nitrophenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846154
propan-2-yl 6-butyl-4-(4-hexoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847125
2-[2-methoxy-4-(5-oxo-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-4-yl)phenoxy]-N,N-dipropylacetamide
CID 110529658
pentyl (4S)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989551

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 110529575) is 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is CCCCCOc1c(OC)cc(C2NC(=S)NC3=C2C(=O)CCC3)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is OCFXZIYVBHDAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-3-4-5-9-28-19-14(23(25)26)10-12(11-16(19)27-2)18-17-13(21-20(29)22-18)7-6-8-15(17)24/h10-11,18H,3-9H2,1-2H3,(H2,21,22,29).
What are the key properties of 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 419.50 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 110529575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).