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

C13H15NO3S2 — CID 81268142

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H15NO3S2/c15-11(14-13(12(16)17)3-1-4-13)10-6-8-7-18-5-2-9(8)19-10/h6H,1-5,7H2,(H,14,15)(H,16,17)
InChIKeyLTSXAUVSIVNKOO-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.27
Rot. Bonds3

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

1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid (PubChem CID 81268142) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid
PubChem CID81268142
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H15NO3S2/c15-11(14-13(12(16)17)3-1-4-13)10-6-8-7-18-5-2-9(8)19-10/h6H,1-5,7H2,(H,14,15)(H,16,17)
InChIKeyLTSXAUVSIVNKOO-UHFFFAOYSA-N
XLogP2.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[1-(chloromethyl)cyclopentyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114300741
N-[(1-hydroxycyclobutyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 115700141
2-[1-[(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)methyl]cyclobutyl]acetic acid
CID 81265720
2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-1-methylcyclopentane-1-carboxylic acid
CID 82765647
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)propanoic acid
CID 81267842
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl chloride
CID 81260755
N-[1-(hydroxymethyl)cyclobutyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115877894
N-[4-(methylamino)cyclohexyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261934
N-(3-azabicyclo[3.1.0]hexan-6-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261660
N-(2-aminocyclohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261131
6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 81269085
5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 82854118

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid (CID 81268142) is 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC1)c1cc2c(s1)CCSC2.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid?
The InChIKey is LTSXAUVSIVNKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c15-11(14-13(12(16)17)3-1-4-13)10-6-8-7-18-5-2-9(8)19-10/h6H,1-5,7H2,(H,14,15)(H,16,17).
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid?
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81268142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).