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

C23H28F2IN3O4S2 — CID 118462337

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

tert-butyl 2-[[2-[difluoro(iodo)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 118462337) has the molecular formula C23H28F2IN3O4S2 and a molecular weight of 639.53 g/mol. Its IUPAC name is tert-butyl 2-[[2-[difluoro(iodo)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[difluoro(iodo)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 118462337
• Molecular Formula: C23H28F2IN3O4S2
• Molecular Weight: 639.53 g/mol
• Exact Mass: 639.05
• IUPAC Name: tert-butyl 2-[[2-[difluoro(iodo)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)I)sc3c2CCNC3)sc2c1CCC(O)C2
• InChI: InChI=1S/C23H28F2IN3O4S2/c1-22(2,3)33-20(31)17-13-5-4-11(30)8-15(13)35-19(17)29-21(32)28-9-14-12-6-7-27-10-16(12)34-18(14)23(24,25)26/h11,27,30H,4-10H2,1-3H3,(H2,28,29,32)
• InChIKey: QPKIYCMYRFRXOT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-[difluoro(iodo)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 118462337) is tert-butyl 2-[[2-[difluoro(iodo)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for tert-butyl 2-[[2-[difluoro(iodo)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)I)sc3c2CCNC3)sc2c1CCC(O)C2.

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

The InChIKey is QPKIYCMYRFRXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2IN3O4S2/c1-22(2,3)33-20(31)17-13-5-4-11(30)8-15(13)35-19(17)29-21(32)28-9-14-12-6-7-27-10-16(12)34-18(14)23(24,25)26/h11,27,30H,4-10H2,1-3H3,(H2,28,29,32).

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

tert-butyl 2-[[2-[difluoro(iodo)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 639.53 g/mol, XLogP of 5.07, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[difluoro(iodo)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 118462337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).