[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate

C23H23F3N4O4S — CID 68621214

IUPAC[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate
SMILESCOCc1cc(C)nc2sc(OC(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c(N)c12
InChIInChI=1S/C23H23F3N4O4S/c1-11-8-13(10-32-3)18-19(27)21(35-20(18)29-11)33-22(31)28-7-6-15-12(2)30-17-5-4-14(9-16(15)17)34-23(24,25)26/h4-5,8-9,30H,6-7,10,27H2,1-3H3,(H,28,31)
InChIKeyUAXYQCPVIOWXSG-UHFFFAOYSA-N
MW508.52 g/mol
LogP5.35
Rot. Bonds7

About [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate

[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate (PubChem CID 68621214) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Name[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate
PubChem CID68621214
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Name[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate
SMILESCOCc1cc(C)nc2sc(OC(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c(N)c12
InChIInChI=1S/C23H23F3N4O4S/c1-11-8-13(10-32-3)18-19(27)21(35-20(18)29-11)33-22(31)28-7-6-15-12(2)30-17-5-4-14(9-16(15)17)34-23(24,25)26/h4-5,8-9,30H,6-7,10,27H2,1-3H3,(H,28,31)
InChIKeyUAXYQCPVIOWXSG-UHFFFAOYSA-N
XLogP5.35
TPSA111.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate?
The IUPAC name of [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate (CID 68621214) is [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate.
What is the SMILES notation for [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate?
The canonical SMILES for [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate is COCc1cc(C)nc2sc(OC(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c(N)c12.
What is the InChIKey of [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate?
The InChIKey is UAXYQCPVIOWXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-11-8-13(10-32-3)18-19(27)21(35-20(18)29-11)33-22(31)28-7-6-15-12(2)30-17-5-4-14(9-16(15)17)34-23(24,25)26/h4-5,8-9,30H,6-7,10,27H2,1-3H3,(H,28,31).
What are the key properties of [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate?
[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate has a molecular weight of 508.52 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-2-yl] N-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 68621214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).