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

C13H15NO3S2 — CID 81268441

IUPAC2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H15NO3S2/c1-2-4-14(7-12(15)16)13(17)11-6-9-8-18-5-3-10(9)19-11/h2,6H,1,3-5,7-8H2,(H,15,16)
InChIKeyZGOGBICDIPTQQN-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.25
Rot. Bonds5

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

2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(prop-2-enyl)amino]acetic acid (PubChem CID 81268441) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(prop-2-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(prop-2-enyl)amino]acetic acid
PubChem CID81268441
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H15NO3S2/c1-2-4-14(7-12(15)16)13(17)11-6-9-8-18-5-3-10(9)19-11/h2,6H,1,3-5,7-8H2,(H,15,16)
InChIKeyZGOGBICDIPTQQN-UHFFFAOYSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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(prop-2-enyl)amino]acetic acid?
The IUPAC name of 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(prop-2-enyl)amino]acetic acid (CID 81268441) is 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(prop-2-enyl)amino]acetic acid.
What is the SMILES notation for 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(prop-2-enyl)amino]acetic acid?
The canonical SMILES for 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(prop-2-enyl)amino]acetic acid is C=CCN(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(prop-2-enyl)amino]acetic acid?
The InChIKey is ZGOGBICDIPTQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c1-2-4-14(7-12(15)16)13(17)11-6-9-8-18-5-3-10(9)19-11/h2,6H,1,3-5,7-8H2,(H,15,16).
What are the key properties of 2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(prop-2-enyl)amino]acetic acid?
2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(prop-2-enyl)amino]acetic acid has a molecular weight of 297.40 g/mol, XLogP of 2.25, 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(prop-2-enyl)amino]acetic acid is sourced from PubChem (CID 81268441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).