1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C38H47N3O3S — CID 3541340

About 1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 3541340) has the molecular formula C38H47N3O3S and a molecular weight of 625.88 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

• Compound Name: 1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• PubChem CID: 3541340
• Molecular Formula: C38H47N3O3S
• Molecular Weight: 625.88 g/mol
• Exact Mass: 625.33
• IUPAC Name: 1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4cc5ccccc5s4)=C3)C2CCC2(C)C1CCC2(O)CN1CCCN2CCCN=C21
• InChI: InChI=1S/C38H47N3O3S/c1-34-12-9-26(42)22-36(34)15-16-38(27(23-36)32(43)29-21-25-7-3-4-8-28(25)45-29)30(34)10-13-35(2)31(38)11-14-37(35,44)24-41-20-6-19-40-18-5-17-39-33(40)41/h3-4,7-8,15-16,21,23,26,30-31,42,44H,5-6,9-14,17-20,22,24H2,1-2H3
• InChIKey: QSYFXJZGWUNXPP-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 76.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.88
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The IUPAC name of 1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 3541340) is 1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

What is the SMILES notation for 1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The canonical SMILES for 1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4cc5ccccc5s4)=C3)C2CCC2(C)C1CCC2(O)CN1CCCN2CCCN=C21.

What is the InChIKey of 1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The InChIKey is QSYFXJZGWUNXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O3S/c1-34-12-9-26(42)22-36(34)15-16-38(27(23-36)32(43)29-21-25-7-3-4-8-28(25)45-29)30(34)10-13-35(2)31(38)11-14-37(35,44)24-41-20-6-19-40-18-5-17-39-33(40)41/h3-4,7-8,15-16,21,23,26,30-31,42,44H,5-6,9-14,17-20,22,24H2,1-2H3.

What are the key properties of 1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 625.88 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzothiophen-2-yl-[5-(2,3,4,6,7,8-hexahydropyrimido[1,2-a]pyrimidin-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 3541340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).