7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one

C23H21N3O2S — CID 163742246

IUPAC7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one
SMILESC[C@H]1CN(c2ccc3cc(-c4cc5cnccc5s4)c(=O)oc3c2)CC2(CC2)N1
InChIInChI=1S/C23H21N3O2S/c1-14-12-26(13-23(25-14)5-6-23)17-3-2-15-8-18(22(27)28-19(15)10-17)21-9-16-11-24-7-4-20(16)29-21/h2-4,7-11,14,25H,5-6,12-13H2,1H3/t14-/m0/s1
InChIKeyLITVCBPHJIVAQB-AWEZNQCLSA-N
MW403.51 g/mol
LogP4.40
Rot. Bonds2

About 7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one

7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one (PubChem CID 163742246) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one.

Molecular Properties

Compound Name7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one
PubChem CID163742246
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one
SMILESC[C@H]1CN(c2ccc3cc(-c4cc5cnccc5s4)c(=O)oc3c2)CC2(CC2)N1
InChIInChI=1S/C23H21N3O2S/c1-14-12-26(13-23(25-14)5-6-23)17-3-2-15-8-18(22(27)28-19(15)10-17)21-9-16-11-24-7-4-20(16)29-21/h2-4,7-11,14,25H,5-6,12-13H2,1H3/t14-/m0/s1
InChIKeyLITVCBPHJIVAQB-AWEZNQCLSA-N
XLogP4.40
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one?
The IUPAC name of 7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one (CID 163742246) is 7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one.
What is the SMILES notation for 7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one?
The canonical SMILES for 7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one is C[C@H]1CN(c2ccc3cc(-c4cc5cnccc5s4)c(=O)oc3c2)CC2(CC2)N1.
What is the InChIKey of 7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one?
The InChIKey is LITVCBPHJIVAQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-14-12-26(13-23(25-14)5-6-23)17-3-2-15-8-18(22(27)28-19(15)10-17)21-9-16-11-24-7-4-20(16)29-21/h2-4,7-11,14,25H,5-6,12-13H2,1H3/t14-/m0/s1.
What are the key properties of 7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one?
7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one has a molecular weight of 403.51 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]-3-thieno[3,2-c]pyridin-2-ylchromen-2-one is sourced from PubChem (CID 163742246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).