tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate

C31H34FN5O6S2 — CID 67442547

About tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate

tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate (PubChem CID 67442547) has the molecular formula C31H34FN5O6S2 and a molecular weight of 655.77 g/mol. Its IUPAC name is tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate
• PubChem CID: 67442547
• Molecular Formula: C31H34FN5O6S2
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.19
• IUPAC Name: tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1
• InChI: InChI=1S/C31H34FN5O6S2/c1-31(2,3)43-30(39)37(13-14-45(4,40)41)18-19-5-9-23(34-17-19)27-16-24-28(44-27)26(11-12-33-24)42-25-10-8-21(15-22(25)32)36-29(38)35-20-6-7-20/h5,8-12,15-17,20H,6-7,13-14,18H2,1-4H3,(H2,35,36,38)
• InChIKey: LXEMWSUUGDRDTH-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate?

The IUPAC name of tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate (CID 67442547) is tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate?

The canonical SMILES for tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate is CC(C)(C)OC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nc1.

What is the InChIKey of tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate?

The InChIKey is LXEMWSUUGDRDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O6S2/c1-31(2,3)43-30(39)37(13-14-45(4,40)41)18-19-5-9-23(34-17-19)27-16-24-28(44-27)26(11-12-33-24)42-25-10-8-21(15-22(25)32)36-29(38)35-20-6-7-20/h5,8-12,15-17,20H,6-7,13-14,18H2,1-4H3,(H2,35,36,38).

What are the key properties of tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate?

tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate has a molecular weight of 655.77 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate is sourced from PubChem (CID 67442547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).