methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate

C24H21N3O4S — CID 20972416

IUPACmethyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate
SMILESCCOc1c(C(=O)OC)sc2ccc(NC(=O)c3[nH]nc4c3CCc3ccccc3-4)cc12
InChIInChI=1S/C24H21N3O4S/c1-3-31-21-17-12-14(9-11-18(17)32-22(21)24(29)30-2)25-23(28)20-16-10-8-13-6-4-5-7-15(13)19(16)26-27-20/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyLPVGJYJCYIOKGH-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.83
Rot. Bonds5

About methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate

methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate (PubChem CID 20972416) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate
PubChem CID20972416
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Namemethyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate
SMILESCCOc1c(C(=O)OC)sc2ccc(NC(=O)c3[nH]nc4c3CCc3ccccc3-4)cc12
InChIInChI=1S/C24H21N3O4S/c1-3-31-21-17-12-14(9-11-18(17)32-22(21)24(29)30-2)25-23(28)20-16-10-8-13-6-4-5-7-15(13)19(16)26-27-20/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyLPVGJYJCYIOKGH-UHFFFAOYSA-N
XLogP4.83
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate (CID 20972416) is methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate is CCOc1c(C(=O)OC)sc2ccc(NC(=O)c3[nH]nc4c3CCc3ccccc3-4)cc12.
What is the InChIKey of methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate?
The InChIKey is LPVGJYJCYIOKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-3-31-21-17-12-14(9-11-18(17)32-22(21)24(29)30-2)25-23(28)20-16-10-8-13-6-4-5-7-15(13)19(16)26-27-20/h4-7,9,11-12H,3,8,10H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate?
methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4,5-dihydro-2H-benzo[g]indazole-3-carbonylamino)-3-ethoxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20972416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).