tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

C28H30N2O3S — CID 58367241

About tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 58367241) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
• PubChem CID: 58367241
• Molecular Formula: C28H30N2O3S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.20
• IUPAC Name: tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
• SMILES: CC(C)Oc1ccc(-c2ccc(-c3cccc4c3CC[C@H]4NC(=O)OC(C)(C)C)s2)cc1C#N
• InChI: InChI=1S/C28H30N2O3S/c1-17(2)32-24-12-9-18(15-19(24)16-29)25-13-14-26(34-25)22-8-6-7-21-20(22)10-11-23(21)30-27(31)33-28(3,4)5/h6-9,12-15,17,23H,10-11H2,1-5H3,(H,30,31)/t23-/m1/s1
• InChIKey: WVMBIGBABNLTNH-HSZRJFAPSA-N
• XLogP: 7.25
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 58367241) is tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)Oc1ccc(-c2ccc(-c3cccc4c3CC[C@H]4NC(=O)OC(C)(C)C)s2)cc1C#N.

What is the InChIKey of tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The InChIKey is WVMBIGBABNLTNH-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-17(2)32-24-12-9-18(15-19(24)16-29)25-13-14-26(34-25)22-8-6-7-21-20(22)10-11-23(21)30-27(31)33-28(3,4)5/h6-9,12-15,17,23H,10-11H2,1-5H3,(H,30,31)/t23-/m1/s1.

What are the key properties of tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?

tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 474.63 g/mol, XLogP of 7.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-4-[5-(3-cyano-4-propan-2-yloxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 58367241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).