N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane

C22H27ClN2OS — CID 170644363

IUPACN-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane
SMILESCC.Cc1c(C2CCCCO2)sc2c(NCc3ccccc3)cc(Cl)nc12
InChIInChI=1S/C20H21ClN2OS.C2H6/c1-13-18-20(25-19(13)16-9-5-6-10-24-16)15(11-17(21)23-18)22-12-14-7-3-2-4-8-14;1-2/h2-4,7-8,11,16H,5-6,9-10,12H2,1H3,(H,22,23);1-2H3
InChIKeyCUWOJCYFQYMQSW-UHFFFAOYSA-N
MW402.99 g/mol
LogP7.14
Rot. Bonds4

About N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane

N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane (PubChem CID 170644363) has the molecular formula C22H27ClN2OS and a molecular weight of 402.99 g/mol. Its IUPAC name is N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane.

Molecular Properties

Compound NameN-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane
PubChem CID170644363
Molecular FormulaC22H27ClN2OS
Molecular Weight402.99 g/mol
Exact Mass402.15
IUPAC NameN-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane
SMILESCC.Cc1c(C2CCCCO2)sc2c(NCc3ccccc3)cc(Cl)nc12
InChIInChI=1S/C20H21ClN2OS.C2H6/c1-13-18-20(25-19(13)16-9-5-6-10-24-16)15(11-17(21)23-18)22-12-14-7-3-2-4-8-14;1-2/h2-4,7-8,11,16H,5-6,9-10,12H2,1H3,(H,22,23);1-2H3
InChIKeyCUWOJCYFQYMQSW-UHFFFAOYSA-N
XLogP7.14
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.99
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane?
The IUPAC name of N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane (CID 170644363) is N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane.
What is the SMILES notation for N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane?
The canonical SMILES for N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane is CC.Cc1c(C2CCCCO2)sc2c(NCc3ccccc3)cc(Cl)nc12.
What is the InChIKey of N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane?
The InChIKey is CUWOJCYFQYMQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS.C2H6/c1-13-18-20(25-19(13)16-9-5-6-10-24-16)15(11-17(21)23-18)22-12-14-7-3-2-4-8-14;1-2/h2-4,7-8,11,16H,5-6,9-10,12H2,1H3,(H,22,23);1-2H3.
What are the key properties of N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane?
N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane has a molecular weight of 402.99 g/mol, XLogP of 7.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-3-methyl-2-(oxan-2-yl)thieno[3,2-b]pyridin-7-amine;ethane is sourced from PubChem (CID 170644363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).