[2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C30H26Cl2N2O4S — CID 5110652

IUPAC[2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCC(=O)N1N=C2C(=Cc3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C30H26Cl2N2O4S/c31-22-10-6-19(7-11-22)17-21-3-1-4-24-29(21)33-34(30(24)20-8-12-23(32)13-9-20)27(36)18-38-28(37)15-14-25(35)26-5-2-16-39-26/h2,5-13,16-17,24,30H,1,3-4,14-15,18H2
InChIKeyMSNBSPHRDDADJS-UHFFFAOYSA-N
MW581.52 g/mol
LogP7.38
Rot. Bonds8

About [2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 5110652) has the molecular formula C30H26Cl2N2O4S and a molecular weight of 581.52 g/mol. Its IUPAC name is [2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID5110652
Molecular FormulaC30H26Cl2N2O4S
Molecular Weight581.52 g/mol
Exact Mass580.10
IUPAC Name[2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCC(=O)N1N=C2C(=Cc3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1
InChIInChI=1S/C30H26Cl2N2O4S/c31-22-10-6-19(7-11-22)17-21-3-1-4-24-29(21)33-34(30(24)20-8-12-23(32)13-9-20)27(36)18-38-28(37)15-14-25(35)26-5-2-16-39-26/h2,5-13,16-17,24,30H,1,3-4,14-15,18H2
InChIKeyMSNBSPHRDDADJS-UHFFFAOYSA-N
XLogP7.38
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.52
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 5110652) is [2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is O=C(CCC(=O)c1cccs1)OCC(=O)N1N=C2C(=Cc3ccc(Cl)cc3)CCCC2C1c1ccc(Cl)cc1.
What is the InChIKey of [2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is MSNBSPHRDDADJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N2O4S/c31-22-10-6-19(7-11-22)17-21-3-1-4-24-29(21)33-34(30(24)20-8-12-23(32)13-9-20)27(36)18-38-28(37)15-14-25(35)26-5-2-16-39-26/h2,5-13,16-17,24,30H,1,3-4,14-15,18H2.
What are the key properties of [2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 581.52 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 5110652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).