tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate

C32H31N3O5S3 — CID 54336742

IUPACtert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(-c3ccccn3)s2)c1
InChIInChI=1S/C32H31N3O5S3/c1-32(2,3)40-29(36)22-39-26-8-6-7-24(19-26)21-35(20-23-10-12-25(13-11-23)31-34-17-18-41-31)43(37,38)30-15-14-28(42-30)27-9-4-5-16-33-27/h4-19H,20-22H2,1-3H3
InChIKeyTVZVYSJCDPHQEW-UHFFFAOYSA-N
MW633.82 g/mol
LogP7.05
Rot. Bonds11

About tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate

tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate (PubChem CID 54336742) has the molecular formula C32H31N3O5S3 and a molecular weight of 633.82 g/mol. Its IUPAC name is tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate
PubChem CID54336742
Molecular FormulaC32H31N3O5S3
Molecular Weight633.82 g/mol
Exact Mass633.14
IUPAC Nametert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(-c3ccccn3)s2)c1
InChIInChI=1S/C32H31N3O5S3/c1-32(2,3)40-29(36)22-39-26-8-6-7-24(19-26)21-35(20-23-10-12-25(13-11-23)31-34-17-18-41-31)43(37,38)30-15-14-28(42-30)27-9-4-5-16-33-27/h4-19H,20-22H2,1-3H3
InChIKeyTVZVYSJCDPHQEW-UHFFFAOYSA-N
XLogP7.05
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate (CID 54336742) is tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(CN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2ccc(-c3ccccn3)s2)c1.
What is the InChIKey of tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate?
The InChIKey is TVZVYSJCDPHQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O5S3/c1-32(2,3)40-29(36)22-39-26-8-6-7-24(19-26)21-35(20-23-10-12-25(13-11-23)31-34-17-18-41-31)43(37,38)30-15-14-28(42-30)27-9-4-5-16-33-27/h4-19H,20-22H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate?
tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate has a molecular weight of 633.82 g/mol, XLogP of 7.05, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[(5-pyridin-2-ylthiophen-2-yl)sulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetate is sourced from PubChem (CID 54336742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).