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

C28H32ClN3O3S2 — CID 118462203

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

tert-butyl 2-[[2-(3-chlorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 118462203) has the molecular formula C28H32ClN3O3S2 and a molecular weight of 558.17 g/mol. Its IUPAC name is tert-butyl 2-[[2-(3-chlorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(3-chlorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 118462203
• Molecular Formula: C28H32ClN3O3S2
• Molecular Weight: 558.17 g/mol
• Exact Mass: 557.16
• IUPAC Name: tert-butyl 2-[[2-(3-chlorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3cccc(Cl)c3)sc3c2CCNC3)sc2c1CCCC2
• InChI: InChI=1S/C28H32ClN3O3S2/c1-28(2,3)35-26(33)23-19-9-4-5-10-21(19)37-25(23)32-27(34)31-14-20-18-11-12-30-15-22(18)36-24(20)16-7-6-8-17(29)13-16/h6-8,13,30H,4-5,9-12,14-15H2,1-3H3,(H2,31,32,34)
• InChIKey: KVPCIZMYFKTAPN-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.17
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(3-chlorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 118462203) is tert-butyl 2-[[2-(3-chlorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for tert-butyl 2-[[2-(3-chlorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(-c3cccc(Cl)c3)sc3c2CCNC3)sc2c1CCCC2.

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

The InChIKey is KVPCIZMYFKTAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3S2/c1-28(2,3)35-26(33)23-19-9-4-5-10-21(19)37-25(23)32-27(34)31-14-20-18-11-12-30-15-22(18)36-24(20)16-7-6-8-17(29)13-16/h6-8,13,30H,4-5,9-12,14-15H2,1-3H3,(H2,31,32,34).

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

tert-butyl 2-[[2-(3-chlorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 558.17 g/mol, XLogP of 6.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(3-chlorophenyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 118462203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).