[4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate

C27H25ClN6O4S — CID 68621315

IUPAC[4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESCc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1OCc1csc2c(OC(=O)NCCO)cnc(N)c12
InChIInChI=1S/C27H25ClN6O4S/c1-16-2-5-18(21-13-34(33-32-21)12-17-3-6-20(28)7-4-17)10-22(16)37-14-19-15-39-25-23(11-31-26(29)24(19)25)38-27(36)30-8-9-35/h2-7,10-11,13,15,35H,8-9,12,14H2,1H3,(H2,29,31)(H,30,36)
InChIKeyKSQHKAHSUHVSJU-UHFFFAOYSA-N
MW565.06 g/mol
LogP4.81
Rot. Bonds9

About [4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate

[4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 68621315) has the molecular formula C27H25ClN6O4S and a molecular weight of 565.06 g/mol. Its IUPAC name is [4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
PubChem CID68621315
Molecular FormulaC27H25ClN6O4S
Molecular Weight565.06 g/mol
Exact Mass564.13
IUPAC Name[4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESCc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1OCc1csc2c(OC(=O)NCCO)cnc(N)c12
InChIInChI=1S/C27H25ClN6O4S/c1-16-2-5-18(21-13-34(33-32-21)12-17-3-6-20(28)7-4-17)10-22(16)37-14-19-15-39-25-23(11-31-26(29)24(19)25)38-27(36)30-8-9-35/h2-7,10-11,13,15,35H,8-9,12,14H2,1H3,(H2,29,31)(H,30,36)
InChIKeyKSQHKAHSUHVSJU-UHFFFAOYSA-N
XLogP4.81
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.06
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (CID 68621315) is [4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is Cc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1OCc1csc2c(OC(=O)NCCO)cnc(N)c12.
What is the InChIKey of [4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The InChIKey is KSQHKAHSUHVSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O4S/c1-16-2-5-18(21-13-34(33-32-21)12-17-3-6-20(28)7-4-17)10-22(16)37-14-19-15-39-25-23(11-31-26(29)24(19)25)38-27(36)30-8-9-35/h2-7,10-11,13,15,35H,8-9,12,14H2,1H3,(H2,29,31)(H,30,36).
What are the key properties of [4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
[4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 565.06 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[[5-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-2-methylphenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 68621315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).