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

C24H20N6O5S2 — CID 23990134

IUPACethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)sc2c1CCC2
InChIInChI=1S/C24H20N6O5S2/c1-2-35-23(32)20-16-9-6-10-18(16)36-22(20)25-21(31)14-11-12-19(17(13-14)30(33)34)37-24-26-27-28-29(24)15-7-4-3-5-8-15/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,25,31)
InChIKeySEZHWRKTZUHTMG-UHFFFAOYSA-N
MW536.60 g/mol
LogP4.70
Rot. Bonds8

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

ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 23990134) has the molecular formula C24H20N6O5S2 and a molecular weight of 536.60 g/mol. Its IUPAC name is ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID23990134
Molecular FormulaC24H20N6O5S2
Molecular Weight536.60 g/mol
Exact Mass536.09
IUPAC Nameethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)sc2c1CCC2
InChIInChI=1S/C24H20N6O5S2/c1-2-35-23(32)20-16-9-6-10-18(16)36-22(20)25-21(31)14-11-12-19(17(13-14)30(33)34)37-24-26-27-28-29(24)15-7-4-3-5-8-15/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,25,31)
InChIKeySEZHWRKTZUHTMG-UHFFFAOYSA-N
XLogP4.70
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[4-(5-methylsulfanyltetrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 20971498
ethyl 2-[(1-phenyltetrazol-5-yl)sulfanylcarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134089893
propyl 2-[(4-methyl-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5056455
ethyl 2-[(3,4-dimethylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 708969
ethyl 2-[2-[[4-methyl-5-[[(4-methyl-3-nitrobenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3603877
ethyl 2-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16508648
ethyl 2-[[(Z)-2-cyano-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21381251
ethyl 2-[[(2R)-2-(2-nitrophenoxy)propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 9205389
ethyl 2-[(3,4-difluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2384138
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
ethyl 6-benzyl-2-[2-(1-phenyltetrazol-5-yl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 4034339
2-[(4-ethoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2294041

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 23990134) is ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Sc3nnnn3-c3ccccc3)c([N+](=O)[O-])c2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is SEZHWRKTZUHTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O5S2/c1-2-35-23(32)20-16-9-6-10-18(16)36-22(20)25-21(31)14-11-12-19(17(13-14)30(33)34)37-24-26-27-28-29(24)15-7-4-3-5-8-15/h3-5,7-8,11-13H,2,6,9-10H2,1H3,(H,25,31).
What are the key properties of ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 536.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-nitro-4-(1-phenyltetrazol-5-yl)sulfanylbenzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 23990134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).