ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

C20H19N5O2S — CID 121429929

IUPACethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C20H19N5O2S/c1-2-27-20(26)12-3-4-15-16(9-12)28-19-17(15)18(21-11-22-19)24-13-6-8-25-14(10-13)5-7-23-25/h5-8,10-12H,2-4,9H2,1H3,(H,21,22,24)/t12-/m0/s1
InChIKeyFIXNEYABSIBKNM-LBPRGKRZSA-N
MW393.47 g/mol
LogP3.75
Rot. Bonds4

About ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 121429929) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID121429929
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Nameethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C20H19N5O2S/c1-2-27-20(26)12-3-4-15-16(9-12)28-19-17(15)18(21-11-22-19)24-13-6-8-25-14(10-13)5-7-23-25/h5-8,10-12H,2-4,9H2,1H3,(H,21,22,24)/t12-/m0/s1
InChIKeyFIXNEYABSIBKNM-LBPRGKRZSA-N
XLogP3.75
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (CID 121429929) is ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1.
What is the InChIKey of ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is FIXNEYABSIBKNM-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-2-27-20(26)12-3-4-15-16(9-12)28-19-17(15)18(21-11-22-19)24-13-6-8-25-14(10-13)5-7-23-25/h5-8,10-12H,2-4,9H2,1H3,(H,21,22,24)/t12-/m0/s1.
What are the key properties of ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 121429929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).