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

C21H20N4O2S — CID 157118670

IUPACethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1
InChIInChI=1S/C21H20N4O2S/c1-2-27-21(26)12-4-6-16-17(8-12)28-20-18(16)19(23-11-24-20)25-15-5-3-13-9-22-10-14(13)7-15/h3,5,7,10-12H,2,4,6,8-9H2,1H3,(H,23,24,25)/t12-/m0/s1
InChIKeyINEJLWGUOMJDMX-LBPRGKRZSA-N
MW392.48 g/mol
LogP4.04
Rot. Bonds4

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

ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 157118670) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID157118670
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Nameethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1
InChIInChI=1S/C21H20N4O2S/c1-2-27-21(26)12-4-6-16-17(8-12)28-20-18(16)19(23-11-24-20)25-15-5-3-13-9-22-10-14(13)7-15/h3,5,7,10-12H,2,4,6,8-9H2,1H3,(H,23,24,25)/t12-/m0/s1
InChIKeyINEJLWGUOMJDMX-LBPRGKRZSA-N
XLogP4.04
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 159331257
[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903018
ethyl (7S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate;ethyl (7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 159366145
ethyl (7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 118554301
(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903017
azetidin-1-yl-[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158431601
N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 159643908
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 160897790
[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 149053115
[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
CID 159886886
7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one
CID 158077943
[(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 159685998

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (CID 157118670) is ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1.
What is the InChIKey of ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is INEJLWGUOMJDMX-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-2-27-21(26)12-4-6-16-17(8-12)28-20-18(16)19(23-11-24-20)25-15-5-3-13-9-22-10-14(13)7-15/h3,5,7,10-12H,2,4,6,8-9H2,1H3,(H,23,24,25)/t12-/m0/s1.
What are the key properties of ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 157118670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).