tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H32N2O2S2 — CID 144946346

About tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 144946346) has the molecular formula C27H32N2O2S2 and a molecular weight of 480.70 g/mol. Its IUPAC name is tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 144946346
• Molecular Formula: C27H32N2O2S2
• Molecular Weight: 480.70 g/mol
• Exact Mass: 480.19
• IUPAC Name: tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(C)(C)OC(=O)c1c(NCc2c(-c3ccccc3)sc3c2CCNC3)sc2c1CCCC2
• InChI: InChI=1S/C27H32N2O2S2/c1-27(2,3)31-26(30)23-19-11-7-8-12-21(19)33-25(23)29-15-20-18-13-14-28-16-22(18)32-24(20)17-9-5-4-6-10-17/h4-6,9-10,28-29H,7-8,11-16H2,1-3H3
• InChIKey: JMTHTRHKVPZFNN-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.70
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 144946346) is tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(NCc2c(-c3ccccc3)sc3c2CCNC3)sc2c1CCCC2.

What is the InChIKey of tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is JMTHTRHKVPZFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S2/c1-27(2,3)31-26(30)23-19-11-7-8-12-21(19)33-25(23)29-15-20-18-13-14-28-16-22(18)32-24(20)17-9-5-4-6-10-17/h4-6,9-10,28-29H,7-8,11-16H2,1-3H3.

What are the key properties of tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 480.70 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 144946346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).