2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid

C13H17NO3S2 — CID 81269968

IUPAC2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H17NO3S2/c1-2-4-14(7-12(15)16)13(17)11-6-9-8-18-5-3-10(9)19-11/h6H,2-5,7-8H2,1H3,(H,15,16)
InChIKeyMLPSUOXRMIRULC-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.47
Rot. Bonds5

About 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid

2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid (PubChem CID 81269968) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid.

Molecular Properties

Compound Name2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid
PubChem CID81269968
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H17NO3S2/c1-2-4-14(7-12(15)16)13(17)11-6-9-8-18-5-3-10(9)19-11/h6H,2-5,7-8H2,1H3,(H,15,16)
InChIKeyMLPSUOXRMIRULC-UHFFFAOYSA-N
XLogP2.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
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-carbonyl(propyl)amino]acetic acid?
The IUPAC name of 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid (CID 81269968) is 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid.
What is the SMILES notation for 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid?
The canonical SMILES for 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid is CCCN(CC(=O)O)C(=O)c1cc2c(s1)CCSC2.
What is the InChIKey of 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid?
The InChIKey is MLPSUOXRMIRULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-2-4-14(7-12(15)16)13(17)11-6-9-8-18-5-3-10(9)19-11/h6H,2-5,7-8H2,1H3,(H,15,16).
What are the key properties of 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid?
2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid has a molecular weight of 299.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 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-carbonyl(propyl)amino]acetic acid is sourced from PubChem (CID 81269968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).