4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

C20H25BrN2O3S — CID 110529202

IUPAC4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCCOc1c(Br)cc(C2NC(=S)N(C)C3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C20H25BrN2O3S/c1-4-9-26-19-13(21)10-12(11-16(19)25-5-2)18-17-14(7-6-8-15(17)24)23(3)20(27)22-18/h10-11,18H,4-9H2,1-3H3,(H,22,27)
InChIKeySOOUYUJTUHAUNS-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.50
Rot. Bonds6

About 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110529202) has the molecular formula C20H25BrN2O3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

Compound Name4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
PubChem CID110529202
Molecular FormulaC20H25BrN2O3S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCCOc1c(Br)cc(C2NC(=S)N(C)C3=C2C(=O)CCC3)cc1OCC
InChIInChI=1S/C20H25BrN2O3S/c1-4-9-26-19-13(21)10-12(11-16(19)25-5-2)18-17-14(7-6-8-15(17)24)23(3)20(27)22-18/h10-11,18H,4-9H2,1-3H3,(H,22,27)
InChIKeySOOUYUJTUHAUNS-UHFFFAOYSA-N
XLogP4.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528907
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-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529170
4-(3,5-dimethoxy-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528075
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-pentoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529134
4-(3,4-diethoxy-5-nitrophenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528139
1-methyl-4-(4-pentoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528799
1-methyl-4-(5-nitro-2,4-dipropoxyphenyl)-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529136
4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529561
4-(3-ethoxy-4-pentoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528570
4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528602

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The IUPAC name of 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110529202) is 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.
What is the SMILES notation for 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The canonical SMILES for 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CCCOc1c(Br)cc(C2NC(=S)N(C)C3=C2C(=O)CCC3)cc1OCC.
What is the InChIKey of 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The InChIKey is SOOUYUJTUHAUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3S/c1-4-9-26-19-13(21)10-12(11-16(19)25-5-2)18-17-14(7-6-8-15(17)24)23(3)20(27)22-18/h10-11,18H,4-9H2,1-3H3,(H,22,27).
What are the key properties of 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 453.40 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110529202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).