[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate

C19H20N4O6S — CID 55518733

IUPAC[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
SMILESNC(=O)c1c(NC(=O)COC(=O)CCNc2ccccc2[N+](=O)[O-])sc2c1CCC2
InChIInChI=1S/C19H20N4O6S/c20-18(26)17-11-4-3-7-14(11)30-19(17)22-15(24)10-29-16(25)8-9-21-12-5-1-2-6-13(12)23(27)28/h1-2,5-6,21H,3-4,7-10H2,(H2,20,26)(H,22,24)
InChIKeyOIBMZROFFKMBHF-UHFFFAOYSA-N
MW432.46 g/mol
LogP2.23
Rot. Bonds9

About [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate (PubChem CID 55518733) has the molecular formula C19H20N4O6S and a molecular weight of 432.46 g/mol. Its IUPAC name is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
PubChem CID55518733
Molecular FormulaC19H20N4O6S
Molecular Weight432.46 g/mol
Exact Mass432.11
IUPAC Name[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
SMILESNC(=O)c1c(NC(=O)COC(=O)CCNc2ccccc2[N+](=O)[O-])sc2c1CCC2
InChIInChI=1S/C19H20N4O6S/c20-18(26)17-11-4-3-7-14(11)30-19(17)22-15(24)10-29-16(25)8-9-21-12-5-1-2-6-13(12)23(27)28/h1-2,5-6,21H,3-4,7-10H2,(H2,20,26)(H,22,24)
InChIKeyOIBMZROFFKMBHF-UHFFFAOYSA-N
XLogP2.23
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.23
H-Bond Donors ≤ 53
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

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 18194953
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 2411733
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 16502384
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 2115735
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55517665
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524240
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2568403
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950749
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 16500321
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 31657011
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370458

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate?
The IUPAC name of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate (CID 55518733) is [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate.
What is the SMILES notation for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate?
The canonical SMILES for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate is NC(=O)c1c(NC(=O)COC(=O)CCNc2ccccc2[N+](=O)[O-])sc2c1CCC2.
What is the InChIKey of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate?
The InChIKey is OIBMZROFFKMBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S/c20-18(26)17-11-4-3-7-14(11)30-19(17)22-15(24)10-29-16(25)8-9-21-12-5-1-2-6-13(12)23(27)28/h1-2,5-6,21H,3-4,7-10H2,(H2,20,26)(H,22,24).
What are the key properties of [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate?
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate has a molecular weight of 432.46 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate is sourced from PubChem (CID 55518733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).