(2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H22N2O4S — CID 125153595

IUPAC(2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)NCc1ccc(C(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)s1
InChIInChI=1S/C17H22N2O4S/c1-10(20)18-9-12-6-7-15(24-12)16(21)19-13-5-3-2-4-11(13)8-14(19)17(22)23/h6-7,11,13-14H,2-5,8-9H2,1H3,(H,18,20)(H,22,23)/t11-,13-,14+/m1/s1
InChIKeyVJYHELJQBMSTDA-BNOWGMLFSA-N
MW350.44 g/mol
LogP2.24
Rot. Bonds4

About (2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125153595) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125153595
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)NCc1ccc(C(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)s1
InChIInChI=1S/C17H22N2O4S/c1-10(20)18-9-12-6-7-15(24-12)16(21)19-13-5-3-2-4-11(13)8-14(19)17(22)23/h6-7,11,13-14H,2-5,8-9H2,1H3,(H,18,20)(H,22,23)/t11-,13-,14+/m1/s1
InChIKeyVJYHELJQBMSTDA-BNOWGMLFSA-N
XLogP2.24
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125153595) is (2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(=O)NCc1ccc(C(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)O)s1.
What is the InChIKey of (2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is VJYHELJQBMSTDA-BNOWGMLFSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-10(20)18-9-12-6-7-15(24-12)16(21)19-13-5-3-2-4-11(13)8-14(19)17(22)23/h6-7,11,13-14H,2-5,8-9H2,1H3,(H,18,20)(H,22,23)/t11-,13-,14+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[5-(acetamidomethyl)thiophene-2-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125153595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).