N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide

C20H28N2O3S2 — CID 172658491

IUPACN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide
SMILESCSCC(=O)N1C[C@H]2C[C@H](OCC3CC3)[C@@H](NC(=O)c3ccsc3)C[C@H]2C1
InChIInChI=1S/C20H28N2O3S2/c1-26-12-19(23)22-8-15-6-17(21-20(24)14-4-5-27-11-14)18(7-16(15)9-22)25-10-13-2-3-13/h4-5,11,13,15-18H,2-3,6-10,12H2,1H3,(H,21,24)/t15-,16+,17-,18-/m0/s1
InChIKeySBHJPVYFROOTKQ-MHORFTMASA-N
MW408.59 g/mol
LogP2.87
Rot. Bonds7

About N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide

N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide (PubChem CID 172658491) has the molecular formula C20H28N2O3S2 and a molecular weight of 408.59 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide
PubChem CID172658491
Molecular FormulaC20H28N2O3S2
Molecular Weight408.59 g/mol
Exact Mass408.15
IUPAC NameN-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide
SMILESCSCC(=O)N1C[C@H]2C[C@H](OCC3CC3)[C@@H](NC(=O)c3ccsc3)C[C@H]2C1
InChIInChI=1S/C20H28N2O3S2/c1-26-12-19(23)22-8-15-6-17(21-20(24)14-4-5-27-11-14)18(7-16(15)9-22)25-10-13-2-3-13/h4-5,11,13,15-18H,2-3,6-10,12H2,1H3,(H,21,24)/t15-,16+,17-,18-/m0/s1
InChIKeySBHJPVYFROOTKQ-MHORFTMASA-N
XLogP2.87
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide (CID 172658491) is N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide is CSCC(=O)N1C[C@H]2C[C@H](OCC3CC3)[C@@H](NC(=O)c3ccsc3)C[C@H]2C1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide?
The InChIKey is SBHJPVYFROOTKQ-MHORFTMASA-N. The full InChI is InChI=1S/C20H28N2O3S2/c1-26-12-19(23)22-8-15-6-17(21-20(24)14-4-5-27-11-14)18(7-16(15)9-22)25-10-13-2-3-13/h4-5,11,13,15-18H,2-3,6-10,12H2,1H3,(H,21,24)/t15-,16+,17-,18-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide?
N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide has a molecular weight of 408.59 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-(cyclopropylmethoxy)-2-(2-methylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]thiophene-3-carboxamide is sourced from PubChem (CID 172658491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).