5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid

C14H19NO3S2 — CID 82854118

IUPAC5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H19NO3S2/c1-9(3-2-4-13(16)17)15-14(18)12-7-10-8-19-6-5-11(10)20-12/h7,9H,2-6,8H2,1H3,(H,15,18)(H,16,17)
InChIKeyDTVPVHPVFIULQF-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.91
Rot. Bonds6

About 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid

5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid (PubChem CID 82854118) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
PubChem CID82854118
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H19NO3S2/c1-9(3-2-4-13(16)17)15-14(18)12-7-10-8-19-6-5-11(10)20-12/h7,9H,2-6,8H2,1H3,(H,15,18)(H,16,17)
InChIKeyDTVPVHPVFIULQF-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)propanoic acid
CID 81267842
6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 81269085
N-(1-chloro-3-methylbutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114305649
N-[(2R)-1-hydroxybutan-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113351917
4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid
CID 81269516
N-(1-amino-1-sulfanylidenebutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261986
N-(1-amino-1-hydroxyiminopentan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261150
N-(1-amino-2-methylpropan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261404
N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 113276054
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid
CID 114144327
N-[1-(1H-pyrazol-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 103856243
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid?
The IUPAC name of 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid (CID 82854118) is 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid.
What is the SMILES notation for 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid?
The canonical SMILES for 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid is CC(CCCC(=O)O)NC(=O)c1cc2c(s1)CCSC2.
What is the InChIKey of 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid?
The InChIKey is DTVPVHPVFIULQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-9(3-2-4-13(16)17)15-14(18)12-7-10-8-19-6-5-11(10)20-12/h7,9H,2-6,8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid?
5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid has a molecular weight of 313.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid is sourced from PubChem (CID 82854118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).