13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-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-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-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-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 4283795) has the molecular formula C33H28ClFN6O5S and a molecular weight of 675.14 g/mol. Its IUPAC name is 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-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-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID	4283795
Molecular Formula	C33H28ClFN6O5S
Molecular Weight	675.14 g/mol
Exact Mass	674.15
IUPAC Name	13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILES	Cc1c(-c2cc(N3C(=O)C4CC5C(=CCn6c(=O)n(C)c(=O)n65)C(c5cccc(F)c5O)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
InChI	InChI=1S/C33H28ClFN6O5S/c1-15-19-12-16(34)8-9-24(19)47-28(15)22-14-25(38(4)36-22)40-29(43)20-13-23-17(10-11-39-31(45)37(3)32(46)41(23)39)26(33(20,2)30(40)44)18-6-5-7-21(35)27(18)42/h5-10,12,14,20,23,26,42H,11,13H2,1-4H3
InChIKey	GHTHEOMNIUXQNH-UHFFFAOYSA-N
XLogP	4.63
TPSA	124.36 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	3
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.14
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-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-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 4283795) is 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-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-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-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-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is Cc1c(-c2cc(N3C(=O)C4CC5C(=CCn6c(=O)n(C)c(=O)n65)C(c5cccc(F)c5O)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

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

The InChIKey is GHTHEOMNIUXQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN6O5S/c1-15-19-12-16(34)8-9-24(19)47-28(15)22-14-25(38(4)36-22)40-29(43)20-13-23-17(10-11-39-31(45)37(3)32(46)41(23)39)26(33(20,2)30(40)44)18-6-5-7-21(35)27(18)42/h5-10,12,14,20,23,26,42H,11,13H2,1-4H3.

What are the key properties of 13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-10-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-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-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-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 675.14 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 11 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-(3-fluoro-2-hydroxyphenyl)-4,11-dimethyl-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 4283795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).