tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate

C23H24N4O2S — CID 146272248

IUPACtert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1=CC=C(c2ccc3cc(-c4cccnc4)sc3n2)CN1
InChIInChI=1S/C23H24N4O2S/c1-23(2,3)29-22(28)27(4)20-10-8-16(14-25-20)18-9-7-15-12-19(30-21(15)26-18)17-6-5-11-24-13-17/h5-13,25H,14H2,1-4H3
InChIKeyPIDXGQRRYWJCER-UHFFFAOYSA-N
MW420.54 g/mol
LogP5.05
Rot. Bonds3

About tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate

tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate (PubChem CID 146272248) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate
PubChem CID146272248
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Nametert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1=CC=C(c2ccc3cc(-c4cccnc4)sc3n2)CN1
InChIInChI=1S/C23H24N4O2S/c1-23(2,3)29-22(28)27(4)20-10-8-16(14-25-20)18-9-7-15-12-19(30-21(15)26-18)17-6-5-11-24-13-17/h5-13,25H,14H2,1-4H3
InChIKeyPIDXGQRRYWJCER-UHFFFAOYSA-N
XLogP5.05
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate (CID 146272248) is tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate is CN(C(=O)OC(C)(C)C)C1=CC=C(c2ccc3cc(-c4cccnc4)sc3n2)CN1.
What is the InChIKey of tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate?
The InChIKey is PIDXGQRRYWJCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-23(2,3)29-22(28)27(4)20-10-8-16(14-25-20)18-9-7-15-12-19(30-21(15)26-18)17-6-5-11-24-13-17/h5-13,25H,14H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate?
tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate has a molecular weight of 420.54 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-(2-pyridin-3-ylthieno[2,3-b]pyridin-6-yl)-1,2-dihydropyridin-6-yl]carbamate is sourced from PubChem (CID 146272248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).