1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

C20H25N3O5S — CID 110528578

IUPAC1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCN1C(=S)NC(c2cc(OC(C)C)c(OC)cc2[N+](=O)[O-])C2=C1CCCC2=O
InChIInChI=1S/C20H25N3O5S/c1-5-22-13-7-6-8-15(24)18(13)19(21-20(22)29)12-9-17(28-11(2)3)16(27-4)10-14(12)23(25)26/h9-11,19H,5-8H2,1-4H3,(H,21,29)
InChIKeyQWWMJTLPKXTBJX-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.65
Rot. Bonds6

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

1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110528578) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

Compound Name1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
PubChem CID110528578
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC Name1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCN1C(=S)NC(c2cc(OC(C)C)c(OC)cc2[N+](=O)[O-])C2=C1CCCC2=O
InChIInChI=1S/C20H25N3O5S/c1-5-22-13-7-6-8-15(24)18(13)19(21-20(22)29)12-9-17(28-11(2)3)16(27-4)10-14(12)23(25)26/h9-11,19H,5-8H2,1-4H3,(H,21,29)
InChIKeyQWWMJTLPKXTBJX-UHFFFAOYSA-N
XLogP3.65
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528602
4-(3-methoxy-4-propan-2-yloxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528803
1-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529136
4-(3,4-diethoxy-5-nitrophenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528139
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528704
4-(3-ethoxy-5-nitro-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528197
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-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528548
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-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528071
4-(3,5-dimethoxy-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528075
4-(4,5-dimethoxy-2-nitrophenyl)azetidin-2-one
CID 170876459

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The IUPAC name of 1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110528578) is 1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.
What is the SMILES notation for 1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The canonical SMILES for 1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CCN1C(=S)NC(c2cc(OC(C)C)c(OC)cc2[N+](=O)[O-])C2=C1CCCC2=O.
What is the InChIKey of 1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The InChIKey is QWWMJTLPKXTBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-5-22-13-7-6-8-15(24)18(13)19(21-20(22)29)12-9-17(28-11(2)3)16(27-4)10-14(12)23(25)26/h9-11,19H,5-8H2,1-4H3,(H,21,29).
What are the key properties of 1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 419.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-methoxy-2-nitro-5-propan-2-yloxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110528578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).