5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid

C20H21NO3S — CID 25189877

IUPAC5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESCC12CCCc3cc(C(=O)Nc4ccc(C(=O)O)s4)cc(c31)CCC2
InChIInChI=1S/C20H21NO3S/c1-20-8-2-4-12-10-14(11-13(17(12)20)5-3-9-20)18(22)21-16-7-6-15(25-16)19(23)24/h6-7,10-11H,2-5,8-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyYVNRDJQXCMYKCX-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.63
Rot. Bonds3

About 5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid

5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 25189877) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid
PubChem CID25189877
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESCC12CCCc3cc(C(=O)Nc4ccc(C(=O)O)s4)cc(c31)CCC2
InChIInChI=1S/C20H21NO3S/c1-20-8-2-4-12-10-14(11-13(17(12)20)5-3-9-20)18(22)21-16-7-6-15(25-16)19(23)24/h6-7,10-11H,2-5,8-9H2,1H3,(H,21,22)(H,23,24)
InChIKeyYVNRDJQXCMYKCX-UHFFFAOYSA-N
XLogP4.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid (CID 25189877) is 5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid is CC12CCCc3cc(C(=O)Nc4ccc(C(=O)O)s4)cc(c31)CCC2.
What is the InChIKey of 5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is YVNRDJQXCMYKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-20-8-2-4-12-10-14(11-13(17(12)20)5-3-9-20)18(22)21-16-7-6-15(25-16)19(23)24/h6-7,10-11H,2-5,8-9H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid?
5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6a-methyl-4,5,6,7,8,9-hexahydrophenalene-2-carbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 25189877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).