4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine

C33H20ClN3OS — CID 137421630

About 4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine

4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 137421630) has the molecular formula C33H20ClN3OS and a molecular weight of 542.06 g/mol. Its IUPAC name is 4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 137421630
• Molecular Formula: C33H20ClN3OS
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.10
• IUPAC Name: 4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine
• SMILES: C=C/C=C\c1c(C)sc2c3ccccc3c3c(c4ccccc4n3-c3nc(Cl)nc4oc5ccccc5c34)c12
• InChI: InChI=1S/C33H20ClN3OS/c1-3-4-11-19-18(2)39-30-21-13-6-5-12-20(21)29-26(27(19)30)22-14-7-9-16-24(22)37(29)31-28-23-15-8-10-17-25(23)38-32(28)36-33(34)35-31/h3-17H,1H2,2H3/b11-4-
• InChIKey: CFMGEUKEJJXIHW-WCIBSUBMSA-N
• XLogP: 10.00
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine (CID 137421630) is 4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine is C=C/C=C\c1c(C)sc2c3ccccc3c3c(c4ccccc4n3-c3nc(Cl)nc4oc5ccccc5c34)c12.

What is the InChIKey of 4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is CFMGEUKEJJXIHW-WCIBSUBMSA-N. The full InChI is InChI=1S/C33H20ClN3OS/c1-3-4-11-19-18(2)39-30-21-13-6-5-12-20(21)29-26(27(19)30)22-14-7-9-16-24(22)37(29)31-28-23-15-8-10-17-25(23)38-32(28)36-33(34)35-31/h3-17H,1H2,2H3/b11-4-.

What are the key properties of 4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine?

4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 542.06 g/mol, XLogP of 10.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1Z)-buta-1,3-dienyl]-4-methyl-5-thia-14-azapentacyclo[11.7.0.02,6.07,12.015,20]icosa-1(13),2(6),3,7,9,11,15,17,19-nonaen-14-yl]-2-chloro-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 137421630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).