3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride

C25H26ClN3O4S — CID 21308959

IUPAC3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
SMILESCOc1cccc2c1[C@@H]1CN(CCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CO2.Cl
InChIInChI=1S/C25H25N3O4S.ClH/c1-31-18-7-4-8-19-21(18)17-13-27(12-15(17)14-32-19)10-5-11-28-24(29)23-22(26-25(28)30)16-6-2-3-9-20(16)33-23;/h2-4,6-9,15,17H,5,10-14H2,1H3,(H,26,30);1H/t15-,17-;/m1./s1
InChIKeyUNLOBVNBWHGBSU-SSPJITILSA-N
MW500.02 g/mol
LogP3.83
Rot. Bonds5

About 3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride

3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride (PubChem CID 21308959) has the molecular formula C25H26ClN3O4S and a molecular weight of 500.02 g/mol. Its IUPAC name is 3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
PubChem CID21308959
Molecular FormulaC25H26ClN3O4S
Molecular Weight500.02 g/mol
Exact Mass499.13
IUPAC Name3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
SMILESCOc1cccc2c1[C@@H]1CN(CCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CO2.Cl
InChIInChI=1S/C25H25N3O4S.ClH/c1-31-18-7-4-8-19-21(18)17-13-27(12-15(17)14-32-19)10-5-11-28-24(29)23-22(26-25(28)30)16-6-2-3-9-20(16)33-23;/h2-4,6-9,15,17H,5,10-14H2,1H3,(H,26,30);1H/t15-,17-;/m1./s1
InChIKeyUNLOBVNBWHGBSU-SSPJITILSA-N
XLogP3.83
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.02
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride with MolForge

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Related Compounds

3-[5-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]pentyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 15887917
3-[3-[(3aR,9bR)-6-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride
CID 21308958
3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;3-amino-4-methyl-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 70206774
5-[4-[(3aR,9bS)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 15406247
5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 21308925
5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-11-chloro-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 21308869
5-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-13-methoxy-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 21308911
5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-12-chloro-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione;hydrochloride
CID 21309017
5-[3-[(4aR,10bS)-10-methoxy-1,2,4,4a,5,10b-hexahydrochromeno[3,4-c]pyridin-3-yl]propyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione;dihydrochloride
CID 21308956
5-[4-[(3aS,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-10-chloro-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 21308916
3-[3-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione
CID 10601380
3-[4-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]butyl]-1H-benzo[g]quinazoline-2,4-dione
CID 21308975

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride (CID 21308959) is 3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride is COc1cccc2c1[C@@H]1CN(CCCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)C[C@@H]1CO2.Cl.
What is the InChIKey of 3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride?
The InChIKey is UNLOBVNBWHGBSU-SSPJITILSA-N. The full InChI is InChI=1S/C25H25N3O4S.ClH/c1-31-18-7-4-8-19-21(18)17-13-27(12-15(17)14-32-19)10-5-11-28-24(29)23-22(26-25(28)30)16-6-2-3-9-20(16)33-23;/h2-4,6-9,15,17H,5,10-14H2,1H3,(H,26,30);1H/t15-,17-;/m1./s1.
What are the key properties of 3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride?
3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride has a molecular weight of 500.02 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3aR,9bR)-9-methoxy-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-2-yl]propyl]-1H-[1]benzothiolo[3,2-d]pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 21308959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).