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

C12H15NO4S2 — CID 114144327

IUPAC3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1cc2c(s1)CCSC2)C(=O)O
InChIInChI=1S/C12H15NO4S2/c1-17-8(12(15)16)5-13-11(14)10-4-7-6-18-3-2-9(7)19-10/h4,8H,2-3,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyJDVVTHFKKYXNHG-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.37
Rot. Bonds5

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

3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid (PubChem CID 114144327) has the molecular formula C12H15NO4S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid
PubChem CID114144327
Molecular FormulaC12H15NO4S2
Molecular Weight301.39 g/mol
Exact Mass301.04
IUPAC Name3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1cc2c(s1)CCSC2)C(=O)O
InChIInChI=1S/C12H15NO4S2/c1-17-8(12(15)16)5-13-11(14)10-4-7-6-18-3-2-9(7)19-10/h4,8H,2-3,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyJDVVTHFKKYXNHG-UHFFFAOYSA-N
XLogP1.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(2-bromo-3-methoxypropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113274560
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)acetate
CID 80708882
N-(3,3-difluoro-2-hydroxypropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 103770045
(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)propanoic acid
CID 81267842
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-methoxyethanone
CID 115783386
6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 81269085
N-[(2R)-1-hydroxybutan-2-yl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 113351917
5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 82854118
N-(1-amino-1-sulfanylidenebutan-2-yl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81261986
N-[(1-hydroxycyclobutyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 115700141
N-(6-chlorohexyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114008438
N-[[2-(bromomethyl)cyclopentyl]methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 114317282

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid?
The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid (CID 114144327) is 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid?
The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid is COC(CNC(=O)c1cc2c(s1)CCSC2)C(=O)O.
What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid?
The InChIKey is JDVVTHFKKYXNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S2/c1-17-8(12(15)16)5-13-11(14)10-4-7-6-18-3-2-9(7)19-10/h4,8H,2-3,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid?
3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid has a molecular weight of 301.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)-2-methoxypropanoic acid is sourced from PubChem (CID 114144327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).