13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

About 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4175170) has the molecular formula C40H35ClN6O7S and a molecular weight of 779.28 g/mol. Its IUPAC name is 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

Compound Name	13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID	4175170
Molecular Formula	C40H35ClN6O7S
Molecular Weight	779.28 g/mol
Exact Mass	778.20
IUPAC Name	13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILES	COc1cc(O)c(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)c(OC)c1
InChI	InChI=1S/C40H35ClN6O7S/c1-20-25-15-21(41)11-12-31(25)55-35(20)27-19-32(43(3)42-27)46-36(49)26-18-28-24(13-14-44-38(51)45(39(52)47(28)44)22-9-7-6-8-10-22)34(40(26,2)37(46)50)33-29(48)16-23(53-4)17-30(33)54-5/h6-13,15-17,19,26,28,34,48H,14,18H2,1-5H3
InChIKey	IXKNLYREMZNJHH-UHFFFAOYSA-N
XLogP	5.97
TPSA	142.82 Å²
H-Bond Donors	1
H-Bond Acceptors	13
Rotatable Bonds	6
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.28
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4175170) is 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc(O)c(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)C32C)c(OC)c1.

What is the InChIKey of 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is IXKNLYREMZNJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35ClN6O7S/c1-20-25-15-21(41)11-12-31(25)55-35(20)27-19-32(43(3)42-27)46-36(49)26-18-28-24(13-14-44-38(51)45(39(52)47(28)44)22-9-7-6-8-10-22)34(40(26,2)37(46)50)33-29(48)16-23(53-4)17-30(33)54-5/h6-13,15-17,19,26,28,34,48H,14,18H2,1-5H3.

What are the key properties of 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 779.28 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-methyl-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 4175170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).