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

C14H19NO3S2 — CID 81269085

IUPAC6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H19NO3S2/c16-13(17)4-2-1-3-6-15-14(18)12-8-10-9-19-7-5-11(10)20-12/h8H,1-7,9H2,(H,15,18)(H,16,17)
InChIKeyGMVJKXAYZUDANR-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.91
Rot. Bonds7

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

6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid (PubChem CID 81269085) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
PubChem CID81269085
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H19NO3S2/c16-13(17)4-2-1-3-6-15-14(18)12-8-10-9-19-7-5-11(10)20-12/h8H,1-7,9H2,(H,15,18)(H,16,17)
InChIKeyGMVJKXAYZUDANR-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114008438
5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 62031929
5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 82854118
N-[3-(2-bromoethoxy)propyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 106307464
4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid
CID 81269516
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882
2-[1-[(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)methyl]cyclobutyl]acetic acid
CID 81265720
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 107486709
N-(2-piperidin-4-yloxyethyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81266937
N-(3,3-difluoro-2-hydroxypropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 103770045
N-[(1-hydroxycyclobutyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 115700141
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid
CID 114144327

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid?
The IUPAC name of 6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid (CID 81269085) is 6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid.
What is the SMILES notation for 6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid?
The canonical SMILES for 6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid is O=C(O)CCCCCNC(=O)c1cc2c(s1)CCSC2.
What is the InChIKey of 6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid?
The InChIKey is GMVJKXAYZUDANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c16-13(17)4-2-1-3-6-15-14(18)12-8-10-9-19-7-5-11(10)20-12/h8H,1-7,9H2,(H,15,18)(H,16,17).
What are the key properties of 6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid?
6-(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, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid is sourced from PubChem (CID 81269085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).