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

C21H27N3O5S — CID 110529134

IUPAC4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCCCCOc1c(OC)cc(C2NC(=S)N(C)C3=C2C(=O)CCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H27N3O5S/c1-4-5-6-10-29-20-15(24(26)27)11-13(12-17(20)28-3)19-18-14(8-7-9-16(18)25)23(2)21(30)22-19/h11-12,19H,4-10H2,1-3H3,(H,22,30)
InChIKeyFZIQJKVXXZAOOK-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.04
Rot. Bonds8

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

4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110529134) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

Compound Name4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
PubChem CID110529134
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCCCCOc1c(OC)cc(C2NC(=S)N(C)C3=C2C(=O)CCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H27N3O5S/c1-4-5-6-10-29-20-15(24(26)27)11-13(12-17(20)28-3)19-18-14(8-7-9-16(18)25)23(2)21(30)22-19/h11-12,19H,4-10H2,1-3H3,(H,22,30)
InChIKeyFZIQJKVXXZAOOK-UHFFFAOYSA-N
XLogP4.04
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
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-phenylmethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529204
4-(3-methoxy-5-nitro-4-pentoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529575
4-(3-ethoxy-5-nitro-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528197
4-(3,4-diethoxy-5-nitrophenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528139
4-(3,5-dimethoxy-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528075
1-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529136
1-methyl-4-(4-pentoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528799
4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528071
4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529202
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528907
4-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528795
1-[6-(3-methoxy-5-nitro-4-propoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528130

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The IUPAC name of 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110529134) is 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.
What is the SMILES notation for 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The canonical SMILES for 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CCCCCOc1c(OC)cc(C2NC(=S)N(C)C3=C2C(=O)CCC3)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The InChIKey is FZIQJKVXXZAOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-4-5-6-10-29-20-15(24(26)27)11-13(12-17(20)28-3)19-18-14(8-7-9-16(18)25)23(2)21(30)22-19/h11-12,19H,4-10H2,1-3H3,(H,22,30).
What are the key properties of 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 433.53 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-5-nitro-4-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110529134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).