3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid

C17H17BrN2O2S — CID 19257159

IUPAC3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2ccc(Br)cc2)nc(=S)c2c1CCCC2
InChIInChI=1S/C17H17BrN2O2S/c18-12-7-5-11(6-8-12)16-19-17(23)13-3-1-2-4-14(13)20(16)10-9-15(21)22/h5-8H,1-4,9-10H2,(H,21,22)
InChIKeyXJRPJTUUTFMLBP-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.40
Rot. Bonds4

About 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid

3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid (PubChem CID 19257159) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid
PubChem CID19257159
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid
SMILESO=C(O)CCn1c(-c2ccc(Br)cc2)nc(=S)c2c1CCCC2
InChIInChI=1S/C17H17BrN2O2S/c18-12-7-5-11(6-8-12)16-19-17(23)13-3-1-2-4-14(13)20(16)10-9-15(21)22/h5-8H,1-4,9-10H2,(H,21,22)
InChIKeyXJRPJTUUTFMLBP-UHFFFAOYSA-N
XLogP4.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid?
The IUPAC name of 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid (CID 19257159) is 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid is O=C(O)CCn1c(-c2ccc(Br)cc2)nc(=S)c2c1CCCC2.
What is the InChIKey of 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid?
The InChIKey is XJRPJTUUTFMLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c18-12-7-5-11(6-8-12)16-19-17(23)13-3-1-2-4-14(13)20(16)10-9-15(21)22/h5-8H,1-4,9-10H2,(H,21,22).
What are the key properties of 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid?
3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid has a molecular weight of 393.31 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid is sourced from PubChem (CID 19257159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).