N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C16H22N2O4S2 — CID 146154596

IUPACN-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CC2CCCCC2N1C(=O)Cc1ccsc1
InChIInChI=1S/C16H22N2O4S2/c1-24(21,22)17-16(20)14-9-12-4-2-3-5-13(12)18(14)15(19)8-11-6-7-23-10-11/h6-7,10,12-14H,2-5,8-9H2,1H3,(H,17,20)
InChIKeyHAVSUQLJWJKQHX-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.53
Rot. Bonds4

About N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 146154596) has the molecular formula C16H22N2O4S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound NameN-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID146154596
Molecular FormulaC16H22N2O4S2
Molecular Weight370.50 g/mol
Exact Mass370.10
IUPAC NameN-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CC2CCCCC2N1C(=O)Cc1ccsc1
InChIInChI=1S/C16H22N2O4S2/c1-24(21,22)17-16(20)14-9-12-4-2-3-5-13(12)18(14)15(19)8-11-6-7-23-10-11/h6-7,10,12-14H,2-5,8-9H2,1H3,(H,17,20)
InChIKeyHAVSUQLJWJKQHX-UHFFFAOYSA-N
XLogP1.53
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 146154596) is N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CS(=O)(=O)NC(=O)C1CC2CCCCC2N1C(=O)Cc1ccsc1.
What is the InChIKey of N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is HAVSUQLJWJKQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S2/c1-24(21,22)17-16(20)14-9-12-4-2-3-5-13(12)18(14)15(19)8-11-6-7-23-10-11/h6-7,10,12-14H,2-5,8-9H2,1H3,(H,17,20).
What are the key properties of N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 370.50 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-1-(2-thiophen-3-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 146154596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).