tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate

C33H36FN3O6S2 — CID 58207640

IUPACtert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CS(=O)(=O)C5CC5)cc4F)c3s2)nc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H36FN3O6S2/c1-5-14-37(32(39)43-33(2,3)4)19-22-6-10-26(36-18-22)30-17-27-31(44-30)29(12-13-35-27)42-28-11-7-21(16-25(28)34)15-23(38)20-45(40,41)24-8-9-24/h6-7,10-13,16-18,24H,5,8-9,14-15,19-20H2,1-4H3
InChIKeyUGYNIIJQLDMUPA-UHFFFAOYSA-N
MW653.80 g/mol
LogP7.13
Rot. Bonds12

About tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate

tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate (PubChem CID 58207640) has the molecular formula C33H36FN3O6S2 and a molecular weight of 653.80 g/mol. Its IUPAC name is tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate
PubChem CID58207640
Molecular FormulaC33H36FN3O6S2
Molecular Weight653.80 g/mol
Exact Mass653.20
IUPAC Nametert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate
SMILESCCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CS(=O)(=O)C5CC5)cc4F)c3s2)nc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H36FN3O6S2/c1-5-14-37(32(39)43-33(2,3)4)19-22-6-10-26(36-18-22)30-17-27-31(44-30)29(12-13-35-27)42-28-11-7-21(16-25(28)34)15-23(38)20-45(40,41)24-8-9-24/h6-7,10-13,16-18,24H,5,8-9,14-15,19-20H2,1-4H3
InChIKeyUGYNIIJQLDMUPA-UHFFFAOYSA-N
XLogP7.13
TPSA115.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate with MolForge

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Related Compounds

1-N'-[3-fluoro-4-[2-[4-[(2-methylsulfonylethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 25267436
1-Cyclopropyl-3-(3-fluoro-4-(2-(5-((2-(methylsulfonyl)ethylamino)methyl)-pyridin-2-yl)thieno[3,2-b]pyridin-7-yloxy)phenyl)urea
CID 53476392
4-[[2-[5-[[Boc(2-methoxyethyl)amino]methyl]-2-pyridyl]-7-thieno[3,2-b]pyridyl]oxy]-3-fluoroaniline
CID 57919472
tert-Butyl (6-(7-(4-amino-3-fluorophenoxy)thieno[3,2-b]pyridin-2-yl)pyridin-3-yl)methyl(2-methoxyethyl)carbamate
CID 57919486
tert-Butyl (6-(7-(2-Fluoro-4-(1-(4-fluorophenylcarbamoyl)-cyclopropanecarboxamido)phenoxy)thieno[3,2-b]pyridin-2-yl)pyridin-3-yl)methyl(2-methoxyethyl)carbamate
CID 57919567
tert-Butyl (6-(7-(3-fluoro-4-(1-(4-fluorophenylcarbamoyl)cyclopropanecarboxamido)phenoxy)thieno[3,2-b]pyridin-2-yl)pyridin-3-yl)methyl(2-methoxyethyl)carbamate
CID 57967259
Tert-butyl (6-(7-(2-fluoro-4-(3-(2-(4-fluorophenyl)acetyl)thioureido)phenoxy)thieno[3,2-b]pyridin-2-yl)pyridin-3-yl)methyl(2-methoxyethyl)carbamate
CID 57967263
tert-butyl N-[[6-[7-[3-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
CID 57967284
4-[N-[7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid
CID 58172935
N-[dimethyl(oxo)-lambda6-sulfanylidene]-7-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 58172945
4-[N-[7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carbonyl]-S-methylsulfonimidoyl]butanoic acid
CID 58172946
N-[dimethyl(oxo)-lambda6-sulfanylidene]-7-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]thieno[3,2-b]pyridine-2-carboxamide
CID 58172948

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate (CID 58207640) is tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate is CCCN(Cc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CS(=O)(=O)C5CC5)cc4F)c3s2)nc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate?
The InChIKey is UGYNIIJQLDMUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O6S2/c1-5-14-37(32(39)43-33(2,3)4)19-22-6-10-26(36-18-22)30-17-27-31(44-30)29(12-13-35-27)42-28-11-7-21(16-25(28)34)15-23(38)20-45(40,41)24-8-9-24/h6-7,10-13,16-18,24H,5,8-9,14-15,19-20H2,1-4H3.
What are the key properties of tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate?
tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate has a molecular weight of 653.80 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[7-[4-(3-cyclopropylsulfonyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-propylcarbamate is sourced from PubChem (CID 58207640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).