3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile

C26H24N4O3S — CID 10553701

IUPAC3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C#N)c54)c3=O)C[C@@H]21
InChIInChI=1S/C26H24N4O3S/c1-33-20-6-3-5-17-18(20)9-8-16-13-29(14-19(16)17)10-11-30-25(31)24-23(28-26(30)32)22-15(12-27)4-2-7-21(22)34-24/h2-7,16,19H,8-11,13-14H2,1H3,(H,28,32)/t16-,19+/m0/s1
InChIKeyYXDRSHNCFCDNEE-QFBILLFUSA-N
MW472.57 g/mol
LogP3.45
Rot. Bonds4

About 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile

3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile (PubChem CID 10553701) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile.

Molecular Properties

Compound Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile
PubChem CID10553701
Molecular FormulaC26H24N4O3S
Molecular Weight472.57 g/mol
Exact Mass472.16
IUPAC Name3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile
SMILESCOc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C#N)c54)c3=O)C[C@@H]21
InChIInChI=1S/C26H24N4O3S/c1-33-20-6-3-5-17-18(20)9-8-16-13-29(14-19(16)17)10-11-30-25(31)24-23(28-26(30)32)22-15(12-27)4-2-7-21(22)34-24/h2-7,16,19H,8-11,13-14H2,1H3,(H,28,32)/t16-,19+/m0/s1
InChIKeyYXDRSHNCFCDNEE-QFBILLFUSA-N
XLogP3.45
TPSA91.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile?
The IUPAC name of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile (CID 10553701) is 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile.
What is the SMILES notation for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile?
The canonical SMILES for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile is COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(C#N)c54)c3=O)C[C@@H]21.
What is the InChIKey of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile?
The InChIKey is YXDRSHNCFCDNEE-QFBILLFUSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-33-20-6-3-5-17-18(20)9-8-16-13-29(14-19(16)17)10-11-30-25(31)24-23(28-26(30)32)22-15(12-27)4-2-7-21(22)34-24/h2-7,16,19H,8-11,13-14H2,1H3,(H,28,32)/t16-,19+/m0/s1.
What are the key properties of 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile?
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile has a molecular weight of 472.57 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidine-9-carbonitrile is sourced from PubChem (CID 10553701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).