ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C19H18N4O5S — CID 18134594

IUPACethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2ncc3ccc([N+](=O)[O-])cc32)sc2c1CCC2
InChIInChI=1S/C19H18N4O5S/c1-2-28-19(25)17-13-4-3-5-15(13)29-18(17)21-16(24)10-22-14-8-12(23(26)27)7-6-11(14)9-20-22/h6-9H,2-5,10H2,1H3,(H,21,24)
InChIKeyDIVPELVALBJXGT-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.31
Rot. Bonds6

About ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 18134594) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID18134594
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Nameethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2ncc3ccc([N+](=O)[O-])cc32)sc2c1CCC2
InChIInChI=1S/C19H18N4O5S/c1-2-28-19(25)17-13-4-3-5-15(13)29-18(17)21-16(24)10-22-14-8-12(23(26)27)7-6-11(14)9-20-22/h6-9H,2-5,10H2,1H3,(H,21,24)
InChIKeyDIVPELVALBJXGT-UHFFFAOYSA-N
XLogP3.31
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 16961526
ethyl 2-[[2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2142928
ethyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23994588
ethyl 2-[[2-[2-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4064829
ethyl 2-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19523606
ethyl 2-[[5-(3-nitrophenyl)furan-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4579830
ethyl 2-[[2-[2-[(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3250187
ethyl 2-[[2-[(2-nitro-3-pyridinyl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5213528
diethyl 2-[(5-nitro-1-benzothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4570879
ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4184800
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 18134594) is ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2ncc3ccc([N+](=O)[O-])cc32)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is DIVPELVALBJXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-2-28-19(25)17-13-4-3-5-15(13)29-18(17)21-16(24)10-22-14-8-12(23(26)27)7-6-11(14)9-20-22/h6-9H,2-5,10H2,1H3,(H,21,24).
What are the key properties of ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 18134594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).