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

C27H31FN4O3S2 — CID 118462196

About tert-butyl 2-[[2-(5-fluoro-3-pyridinyl)-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-(5-fluoro-3-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 118462196) has the molecular formula C27H31FN4O3S2 and a molecular weight of 542.70 g/mol. Its IUPAC name is tert-butyl 2-[[2-(5-fluoro-3-pyridinyl)-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-(5-fluoro-3-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 118462196
• Molecular Formula: C27H31FN4O3S2
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.18
• IUPAC Name: tert-butyl 2-[[2-(5-fluoro-3-pyridinyl)-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(-c3cncc(F)c3)sc3c2CCNC3)sc2c1CCCC2
• InChI: InChI=1S/C27H31FN4O3S2/c1-27(2,3)35-25(33)22-18-6-4-5-7-20(18)37-24(22)32-26(34)31-13-19-17-8-9-29-14-21(17)36-23(19)15-10-16(28)12-30-11-15/h10-12,29H,4-9,13-14H2,1-3H3,(H2,31,32,34)
• InChIKey: WDHLKNRBERHZFS-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 92.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(5-fluoro-3-pyridinyl)-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-(5-fluoro-3-pyridinyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 118462196) is tert-butyl 2-[[2-(5-fluoro-3-pyridinyl)-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-(5-fluoro-3-pyridinyl)-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-(5-fluoro-3-pyridinyl)-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(-c3cncc(F)c3)sc3c2CCNC3)sc2c1CCCC2.

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

The InChIKey is WDHLKNRBERHZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S2/c1-27(2,3)35-25(33)22-18-6-4-5-7-20(18)37-24(22)32-26(34)31-13-19-17-8-9-29-14-21(17)36-23(19)15-10-16(28)12-30-11-15/h10-12,29H,4-9,13-14H2,1-3H3,(H2,31,32,34).

What are the key properties of tert-butyl 2-[[2-(5-fluoro-3-pyridinyl)-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-(5-fluoro-3-pyridinyl)-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 542.70 g/mol, XLogP of 5.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(5-fluoro-3-pyridinyl)-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 118462196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).