ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol

C22H27N3O2S — CID 164871476

IUPACethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol
SMILESCC.OCc1cc2nccc(-c3cccc4c3N(C3CCNC3)CCO4)c2s1
InChIInChI=1S/C20H21N3O2S.C2H6/c24-12-14-10-17-20(26-14)16(5-7-22-17)15-2-1-3-18-19(15)23(8-9-25-18)13-4-6-21-11-13;1-2/h1-3,5,7,10,13,21,24H,4,6,8-9,11-12H2;1-2H3
InChIKeyRTNPNUOGYSTCTJ-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.04
Rot. Bonds3

About ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol

ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol (PubChem CID 164871476) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol.

Molecular Properties

Compound Nameethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol
PubChem CID164871476
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Nameethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol
SMILESCC.OCc1cc2nccc(-c3cccc4c3N(C3CCNC3)CCO4)c2s1
InChIInChI=1S/C20H21N3O2S.C2H6/c24-12-14-10-17-20(26-14)16(5-7-22-17)15-2-1-3-18-19(15)23(8-9-25-18)13-4-6-21-11-13;1-2/h1-3,5,7,10,13,21,24H,4,6,8-9,11-12H2;1-2H3
InChIKeyRTNPNUOGYSTCTJ-UHFFFAOYSA-N
XLogP4.04
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol?
The IUPAC name of ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol (CID 164871476) is ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol.
What is the SMILES notation for ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol?
The canonical SMILES for ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol is CC.OCc1cc2nccc(-c3cccc4c3N(C3CCNC3)CCO4)c2s1.
What is the InChIKey of ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol?
The InChIKey is RTNPNUOGYSTCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S.C2H6/c24-12-14-10-17-20(26-14)16(5-7-22-17)15-2-1-3-18-19(15)23(8-9-25-18)13-4-6-21-11-13;1-2/h1-3,5,7,10,13,21,24H,4,6,8-9,11-12H2;1-2H3.
What are the key properties of ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol?
ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol has a molecular weight of 397.54 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[7-(4-pyrrolidin-3-yl-2,3-dihydro-1,4-benzoxazin-5-yl)thieno[3,2-b]pyridin-2-yl]methanol is sourced from PubChem (CID 164871476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).