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

C21H22N6O4S — CID 68619942

IUPAC[4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESCc1ccc(-c2cn(C)nn2)cc1OCc1csc2c(OC(=O)NCCO)cnc(N)c12
InChIInChI=1S/C21H22N6O4S/c1-12-3-4-13(15-9-27(2)26-25-15)7-16(12)30-10-14-11-32-19-17(8-24-20(22)18(14)19)31-21(29)23-5-6-28/h3-4,7-9,11,28H,5-6,10H2,1-2H3,(H2,22,24)(H,23,29)
InChIKeyQQNDKMTUKIRZNY-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.64
Rot. Bonds7

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

[4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (PubChem CID 68619942) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is [4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Name[4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
PubChem CID68619942
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name[4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate
SMILESCc1ccc(-c2cn(C)nn2)cc1OCc1csc2c(OC(=O)NCCO)cnc(N)c12
InChIInChI=1S/C21H22N6O4S/c1-12-3-4-13(15-9-27(2)26-25-15)7-16(12)30-10-14-11-32-19-17(8-24-20(22)18(14)19)31-21(29)23-5-6-28/h3-4,7-9,11,28H,5-6,10H2,1-2H3,(H2,22,24)(H,23,29)
InChIKeyQQNDKMTUKIRZNY-UHFFFAOYSA-N
XLogP2.64
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The IUPAC name of [4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate (CID 68619942) is [4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for [4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The canonical SMILES for [4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is Cc1ccc(-c2cn(C)nn2)cc1OCc1csc2c(OC(=O)NCCO)cnc(N)c12.
What is the InChIKey of [4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
The InChIKey is QQNDKMTUKIRZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-12-3-4-13(15-9-27(2)26-25-15)7-16(12)30-10-14-11-32-19-17(8-24-20(22)18(14)19)31-21(29)23-5-6-28/h3-4,7-9,11,28H,5-6,10H2,1-2H3,(H2,22,24)(H,23,29).
What are the key properties of [4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate?
[4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate has a molecular weight of 454.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-[[2-methyl-5-(1-methyltriazol-4-yl)phenoxy]methyl]thieno[3,2-c]pyridin-7-yl] N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 68619942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).