3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid

C17H18N2O2S — CID 971004

IUPAC3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1nc(SCc2cccc(C(=O)O)c2)nc2c1CCCC2
InChIInChI=1S/C17H18N2O2S/c1-11-14-7-2-3-8-15(14)19-17(18-11)22-10-12-5-4-6-13(9-12)16(20)21/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,21)
InChIKeyHORIHSOVHACGHN-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.65
Rot. Bonds4

About 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid

3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 971004) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID971004
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1nc(SCc2cccc(C(=O)O)c2)nc2c1CCCC2
InChIInChI=1S/C17H18N2O2S/c1-11-14-7-2-3-8-15(14)19-17(18-11)22-10-12-5-4-6-13(9-12)16(20)21/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,21)
InChIKeyHORIHSOVHACGHN-UHFFFAOYSA-N
XLogP3.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid (CID 971004) is 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid is Cc1nc(SCc2cccc(C(=O)O)c2)nc2c1CCCC2.
What is the InChIKey of 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is HORIHSOVHACGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-14-7-2-3-8-15(14)19-17(18-11)22-10-12-5-4-6-13(9-12)16(20)21/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,21).
What are the key properties of 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid?
3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 314.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 971004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).