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

C13H17NO3S2 — CID 81269516

IUPAC4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H17NO3S2/c1-14(5-2-3-12(15)16)13(17)11-7-9-8-18-6-4-10(9)19-11/h7H,2-6,8H2,1H3,(H,15,16)
InChIKeyRJIRLQKFHWREIB-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.47
Rot. Bonds5

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

4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid (PubChem CID 81269516) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid
PubChem CID81269516
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H17NO3S2/c1-14(5-2-3-12(15)16)13(17)11-7-9-8-18-6-4-10(9)19-11/h7H,2-6,8H2,1H3,(H,15,16)
InChIKeyRJIRLQKFHWREIB-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

Analyze 4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(propyl)amino]acetic acid
CID 81269968
6-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 81269085
4-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43092363
5-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonylamino)hexanoic acid
CID 82854118
N-butyl-N-(2-hydroxyethyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81260772
4-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 60826411
4-[5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825545
N-[(3-bromophenyl)methyl]-N-methyl-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80711677
2-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(prop-2-enyl)amino]acetic acid
CID 81268441
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 81266545
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-methoxyethanone
CID 115783386
3-[(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-methylamino]propanoic acid
CID 60990092

Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid?
The IUPAC name of 4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid (CID 81269516) is 4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid.
What is the SMILES notation for 4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid?
The canonical SMILES for 4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)c1cc2c(s1)CCSC2.
What is the InChIKey of 4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid?
The InChIKey is RJIRLQKFHWREIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-14(5-2-3-12(15)16)13(17)11-7-9-8-18-6-4-10(9)19-11/h7H,2-6,8H2,1H3,(H,15,16).
What are the key properties of 4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid?
4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic 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 4-[6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carbonyl(methyl)amino]butanoic acid is sourced from PubChem (CID 81269516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).