(4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone

C27H28N2OS2 — CID 3359079

IUPAC(4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2N=C3C(=Cc4cccs4)CCCC3C2c2cccs2)cc1
InChIInChI=1S/C27H28N2OS2/c1-27(2,3)20-13-11-18(12-14-20)26(30)29-25(23-10-6-16-32-23)22-9-4-7-19(24(22)28-29)17-21-8-5-15-31-21/h5-6,8,10-17,22,25H,4,7,9H2,1-3H3
InChIKeyYPDVPDLZWSQXQD-UHFFFAOYSA-N
MW460.67 g/mol
LogP7.54
Rot. Bonds3

About (4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone

(4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (PubChem CID 3359079) has the molecular formula C27H28N2OS2 and a molecular weight of 460.67 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
PubChem CID3359079
Molecular FormulaC27H28N2OS2
Molecular Weight460.67 g/mol
Exact Mass460.16
IUPAC Name(4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2N=C3C(=Cc4cccs4)CCCC3C2c2cccs2)cc1
InChIInChI=1S/C27H28N2OS2/c1-27(2,3)20-13-11-18(12-14-20)26(30)29-25(23-10-6-16-32-23)22-9-4-7-19(24(22)28-29)17-21-8-5-15-31-21/h5-6,8,10-17,22,25H,4,7,9H2,1-3H3
InChIKeyYPDVPDLZWSQXQD-UHFFFAOYSA-N
XLogP7.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone (CID 3359079) is (4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is CC(C)(C)c1ccc(C(=O)N2N=C3C(=Cc4cccs4)CCCC3C2c2cccs2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
The InChIKey is YPDVPDLZWSQXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2OS2/c1-27(2,3)20-13-11-18(12-14-20)26(30)29-25(23-10-6-16-32-23)22-9-4-7-19(24(22)28-29)17-21-8-5-15-31-21/h5-6,8,10-17,22,25H,4,7,9H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone?
(4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone has a molecular weight of 460.67 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone is sourced from PubChem (CID 3359079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).