3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H23N3O3S — CID 71454559

IUPAC3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4ccsc4c3=O)CC21
InChIInChI=1S/C21H23N3O3S/c1-27-18-4-2-3-14-15(18)6-5-13-11-23(12-16(13)14)8-9-24-20(25)19-17(7-10-28-19)22-21(24)26/h2-4,7,10,13,16H,5-6,8-9,11-12H2,1H3,(H,22,26)
InChIKeyCAEZRWQRXPFXAO-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.42
Rot. Bonds4

About 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 71454559) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID71454559
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4ccsc4c3=O)CC21
InChIInChI=1S/C21H23N3O3S/c1-27-18-4-2-3-14-15(18)6-5-13-11-23(12-16(13)14)8-9-24-20(25)19-17(7-10-28-19)22-21(24)26/h2-4,7,10,13,16H,5-6,8-9,11-12H2,1H3,(H,22,26)
InChIKeyCAEZRWQRXPFXAO-UHFFFAOYSA-N
XLogP2.42
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 71454559) is 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4ccsc4c3=O)CC21.
What is the InChIKey of 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is CAEZRWQRXPFXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-27-18-4-2-3-14-15(18)6-5-13-11-23(12-16(13)14)8-9-24-20(25)19-17(7-10-28-19)22-21(24)26/h2-4,7,10,13,16H,5-6,8-9,11-12H2,1H3,(H,22,26).
What are the key properties of 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 397.50 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)ethyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 71454559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).