2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid

C12H16N2O2S — CID 82192292

IUPAC2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)nc2c1CCCCC2
InChIInChI=1S/C12H16N2O2S/c1-8-9-5-3-2-4-6-10(9)14-12(13-8)17-7-11(15)16/h2-7H2,1H3,(H,15,16)
InChIKeyMNMBHQMNWJLJMT-UHFFFAOYSA-N
MW252.34 g/mol
LogP2.23
Rot. Bonds3

About 2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid

2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 82192292) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID82192292
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid
SMILESCc1nc(SCC(=O)O)nc2c1CCCCC2
InChIInChI=1S/C12H16N2O2S/c1-8-9-5-3-2-4-6-10(9)14-12(13-8)17-7-11(15)16/h2-7H2,1H3,(H,15,16)
InChIKeyMNMBHQMNWJLJMT-UHFFFAOYSA-N
XLogP2.23
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid with MolForge

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Related Compounds

3-(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)propanoic acid
CID 105494737
N-(4-methoxyphenyl)-2-[(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 967721
2-[(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylacetamide
CID 967599
N-(3,4-dichlorophenyl)-2-[(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4004795
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetamide
CID 2017570
2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126278829
2,4-dimethyl-5,6,7,8,9,10,11,12-octahydrocyclodeca[d]pyrimidine
CID 123799232
2-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)acetic acid
CID 83871549
2-[(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]acetic acid
CID 82192802
2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid
CID 83871693
2-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-5,6,7,8-tetrahydroquinazoline
CID 2205300
4-methyl-2-methylsulfinyl-5,6,7,8-tetrahydroquinazoline
CID 23057759

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid (CID 82192292) is 2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid is Cc1nc(SCC(=O)O)nc2c1CCCCC2.
What is the InChIKey of 2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is MNMBHQMNWJLJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8-9-5-3-2-4-6-10(9)14-12(13-8)17-7-11(15)16/h2-7H2,1H3,(H,15,16).
What are the key properties of 2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid?
2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 252.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 82192292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).