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

C18H22N4O5S — CID 3669792

IUPACpropan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCc1nn(CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCC3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5S/c1-9(2)27-18(24)15-12-6-5-7-13(12)28-17(15)19-14(23)8-21-11(4)16(22(25)26)10(3)20-21/h9H,5-8H2,1-4H3,(H,19,23)
InChIKeyAJUVKLXILVAQCT-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.16
Rot. Bonds6

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

propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 3669792) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID3669792
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Namepropan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCc1nn(CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCC3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H22N4O5S/c1-9(2)27-18(24)15-12-6-5-7-13(12)28-17(15)19-14(23)8-21-11(4)16(22(25)26)10(3)20-21/h9H,5-8H2,1-4H3,(H,19,23)
InChIKeyAJUVKLXILVAQCT-UHFFFAOYSA-N
XLogP3.16
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.16
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'}

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Related Compounds

methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 996301
propan-2-yl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2068191
butan-2-yl 2-[[3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19562176
propyl 2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19557749
methyl (6R)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111124
ethyl (6R)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1111120
methyl 2-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophene-2-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19494802
propan-2-yl 2-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530171
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
CID 2980490
(6S)-6-tert-butyl-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7025956
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 19524238
propan-2-yl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19553866

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 3669792) is propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is Cc1nn(CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCC3)c(C)c1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is AJUVKLXILVAQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-9(2)27-18(24)15-12-6-5-7-13(12)28-17(15)19-14(23)8-21-11(4)16(22(25)26)10(3)20-21/h9H,5-8H2,1-4H3,(H,19,23).
What are the key properties of propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 406.46 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3669792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).