2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid

C11H14N2O2S — CID 83871693

IUPAC2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid
SMILESCSc1nc2c(c(C(=O)O)n1)CCCCC2
InChIInChI=1S/C11H14N2O2S/c1-16-11-12-8-6-4-2-3-5-7(8)9(13-11)10(14)15/h2-6H2,1H3,(H,14,15)
InChIKeyDDSFGXDOPXKGQL-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.17
Rot. Bonds2

About 2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid

2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid (PubChem CID 83871693) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid
PubChem CID83871693
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid
SMILESCSc1nc2c(c(C(=O)O)n1)CCCCC2
InChIInChI=1S/C11H14N2O2S/c1-16-11-12-8-6-4-2-3-5-7(8)9(13-11)10(14)15/h2-6H2,1H3,(H,14,15)
InChIKeyDDSFGXDOPXKGQL-UHFFFAOYSA-N
XLogP2.17
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl)acetic acid
CID 83871549
2-(methoxymethyl)-5,6,7,8-tetrahydroquinazoline-4-carboxylic acid
CID 83822785
5-hydroxy-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-carboxylic acid
CID 83871933
3-methyl-5,6,7,8-tetrahydroquinoxaline-2-carboxylic acid
CID 10330209
2-[(4-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 82192292
2-methylsulfanyl-4-phenylsulfanyl-5,6,7,8-tetrahydroquinazoline
CID 1479775
(2-methylsulfanyl-5,6,7,8-tetrahydroquinazolin-4-yl) thiophene-2-carboxylate
CID 1474908
2-methylsulfanyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylic acid
CID 138374174
6-amino-5-chloro-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 83872138
4-methoxy-5,6,7,8-tetrahydroquinazoline-2-carboxylic acid
CID 105461530
2,3-diamino-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-4-carboxylic acid
CID 82392376
2-methyl-5,6,7,8-tetrahydroquinoline-4-carboxylic acid
CID 82184060

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid (CID 83871693) is 2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid is CSc1nc2c(c(C(=O)O)n1)CCCCC2.
What is the InChIKey of 2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid?
The InChIKey is DDSFGXDOPXKGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-16-11-12-8-6-4-2-3-5-7(8)9(13-11)10(14)15/h2-6H2,1H3,(H,14,15).
What are the key properties of 2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid?
2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid has a molecular weight of 238.31 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 83871693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).