2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid

C15H19NO3S2 — CID 82765647

IUPAC2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H19NO3S2/c1-15(14(18)19)5-2-3-12(15)16-13(17)11-7-9-8-20-6-4-10(9)21-11/h7,12H,2-6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyJBYHSZDRJUKLGB-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.91
Rot. Bonds3

About 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid

2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid (PubChem CID 82765647) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
PubChem CID82765647
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Name2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCC1NC(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C15H19NO3S2/c1-15(14(18)19)5-2-3-12(15)16-13(17)11-7-9-8-20-6-4-10(9)21-11/h7,12H,2-6,8H2,1H3,(H,16,17)(H,18,19)
InChIKeyJBYHSZDRJUKLGB-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid (CID 82765647) is 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCCC1NC(=O)c1cc2c(s1)CCSC2.
What is the InChIKey of 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid?
The InChIKey is JBYHSZDRJUKLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c1-15(14(18)19)5-2-3-12(15)16-13(17)11-7-9-8-20-6-4-10(9)21-11/h7,12H,2-6,8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid?
2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid has a molecular weight of 325.46 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 82765647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).