4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid

C17H27NO3S — CID 120531246

IUPAC4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSCC1)C1CCC2CCCCC2C1
InChIInChI=1S/C17H27NO3S/c19-15(18-17(16(20)21)7-9-22-10-8-17)14-6-5-12-3-1-2-4-13(12)11-14/h12-14H,1-11H2,(H,18,19)(H,20,21)
InChIKeyCGRVMENMPDMKDV-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.06
Rot. Bonds3

About 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid

4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid (PubChem CID 120531246) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid
PubChem CID120531246
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCSCC1)C1CCC2CCCCC2C1
InChIInChI=1S/C17H27NO3S/c19-15(18-17(16(20)21)7-9-22-10-8-17)14-6-5-12-3-1-2-4-13(12)11-14/h12-14H,1-11H2,(H,18,19)(H,20,21)
InChIKeyCGRVMENMPDMKDV-UHFFFAOYSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic 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

1-(thiane-4-carbonylamino)cycloheptane-1-carboxylic acid
CID 120538857
1-(cyclopentanecarbonylamino)cyclobutane-1-carboxylic acid
CID 81158706
4-(cycloheptylamino)thiane-4-carboxylic acid
CID 61319838
1-(cyclopentanecarbonylamino)-4-methylcyclohexane-1-carboxylic acid
CID 43341471
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
(3S)-3-[[(3S)-1-cyclopentyl-5-oxopyrrolidine-3-carbonyl]amino]thiolane-3-carboxylic acid
CID 125147937
4-[(3-aminocyclopentanecarbonyl)amino]oxane-4-carboxylic acid
CID 113280324
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
CID 175499528
1-(oxane-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65452828
1-[(1-acetylpiperidine-4-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 120539156
4-[(4-cyclobutylbenzoyl)amino]thiane-4-carboxylic acid
CID 120688528
1-[(1,1-dioxothiolane-3-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 43169412

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid?
The IUPAC name of 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid (CID 120531246) is 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid?
The canonical SMILES for 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid is O=C(NC1(C(=O)O)CCSCC1)C1CCC2CCCCC2C1.
What is the InChIKey of 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid?
The InChIKey is CGRVMENMPDMKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c19-15(18-17(16(20)21)7-9-22-10-8-17)14-6-5-12-3-1-2-4-13(12)11-14/h12-14H,1-11H2,(H,18,19)(H,20,21).
What are the key properties of 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid?
4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid has a molecular weight of 325.47 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)thiane-4-carboxylic acid is sourced from PubChem (CID 120531246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).