1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone

C22H22N6OS3 — CID 100863128

IUPAC1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
SMILESNc1cc(N)nc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)n1
InChIInChI=1S/C22H22N6OS3/c23-17-11-18(24)26-22(25-17)32-12-19(29)28-21(16-7-3-9-31-16)15-6-1-4-13(20(15)27-28)10-14-5-2-8-30-14/h2-3,5,7-11,15,21H,1,4,6,12H2,(H4,23,24,25,26)/b13-10-/t15-,21+/m0/s1
InChIKeyYBEVJXKTFPXSJC-ATOKPLOQSA-N
MW482.66 g/mol
LogP4.68
Rot. Bonds5

About 1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone

1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone (PubChem CID 100863128) has the molecular formula C22H22N6OS3 and a molecular weight of 482.66 g/mol. Its IUPAC name is 1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
PubChem CID100863128
Molecular FormulaC22H22N6OS3
Molecular Weight482.66 g/mol
Exact Mass482.10
IUPAC Name1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
SMILESNc1cc(N)nc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)n1
InChIInChI=1S/C22H22N6OS3/c23-17-11-18(24)26-22(25-17)32-12-19(29)28-21(16-7-3-9-31-16)15-6-1-4-13(20(15)27-28)10-14-5-2-8-30-14/h2-3,5,7-11,15,21H,1,4,6,12H2,(H4,23,24,25,26)/b13-10-/t15-,21+/m0/s1
InChIKeyYBEVJXKTFPXSJC-ATOKPLOQSA-N
XLogP4.68
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.66
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone (CID 100863128) is 1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone is Nc1cc(N)nc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)n1.
What is the InChIKey of 1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
The InChIKey is YBEVJXKTFPXSJC-ATOKPLOQSA-N. The full InChI is InChI=1S/C22H22N6OS3/c23-17-11-18(24)26-22(25-17)32-12-19(29)28-21(16-7-3-9-31-16)15-6-1-4-13(20(15)27-28)10-14-5-2-8-30-14/h2-3,5,7-11,15,21H,1,4,6,12H2,(H4,23,24,25,26)/b13-10-/t15-,21+/m0/s1.
What are the key properties of 1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone?
1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone has a molecular weight of 482.66 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 100863128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).