4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

C18H21BrN2O2S — CID 110528548

IUPAC4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCOc1ccc(C2NC(=S)N(CC)C3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C18H21BrN2O2S/c1-3-21-13-6-5-7-14(22)16(13)17(20-18(21)24)11-8-9-15(23-4-2)12(19)10-11/h8-10,17H,3-7H2,1-2H3,(H,20,24)
InChIKeyYAVKZLNQBYFSRL-UHFFFAOYSA-N
MW409.35 g/mol
LogP4.11
Rot. Bonds4

About 4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one

4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (PubChem CID 110528548) has the molecular formula C18H21BrN2O2S and a molecular weight of 409.35 g/mol. Its IUPAC name is 4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
PubChem CID110528548
Molecular FormulaC18H21BrN2O2S
Molecular Weight409.35 g/mol
Exact Mass408.05
IUPAC Name4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
SMILESCCOc1ccc(C2NC(=S)N(CC)C3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C18H21BrN2O2S/c1-3-21-13-6-5-7-14(22)16(13)17(20-18(21)24)11-8-9-15(23-4-2)12(19)10-11/h8-10,17H,3-7H2,1-2H3,(H,20,24)
InChIKeyYAVKZLNQBYFSRL-UHFFFAOYSA-N
XLogP4.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-chloro-4-ethoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110527889
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-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
4-(3-bromo-5-ethoxy-4-propoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529202
2-[2-bromo-4-(10-ethyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid
CID 126069940
4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528071
4-(3,4-diethoxy-5-nitrophenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528139
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528907
2-[9-(3-bromo-4-propoxyphenyl)-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]acetic acid
CID 4764426
4-(3-ethoxy-5-nitro-4-propoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528197

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The IUPAC name of 4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one (CID 110528548) is 4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one.
What is the SMILES notation for 4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The canonical SMILES for 4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is CCOc1ccc(C2NC(=S)N(CC)C3=C2C(=O)CCC3)cc1Br.
What is the InChIKey of 4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
The InChIKey is YAVKZLNQBYFSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O2S/c1-3-21-13-6-5-7-14(22)16(13)17(20-18(21)24)11-8-9-15(23-4-2)12(19)10-11/h8-10,17H,3-7H2,1-2H3,(H,20,24).
What are the key properties of 4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one?
4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one has a molecular weight of 409.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-ethoxyphenyl)-1-ethyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one is sourced from PubChem (CID 110528548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).