dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

C18H16FNO5S — CID 2788743

IUPACdimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2F)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C18H16FNO5S/c1-24-17(22)10-7-8-12-13(10)14(18(23)25-2)16(26-12)20-15(21)9-5-3-4-6-11(9)19/h3-6,10H,7-8H2,1-2H3,(H,20,21)
InChIKeyHYVSCDDKXROHGT-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.13
Rot. Bonds4

About dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (PubChem CID 2788743) has the molecular formula C18H16FNO5S and a molecular weight of 377.39 g/mol. Its IUPAC name is dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
PubChem CID2788743
Molecular FormulaC18H16FNO5S
Molecular Weight377.39 g/mol
Exact Mass377.07
IUPAC Namedimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2F)sc2c1C(C(=O)OC)CC2
InChIInChI=1S/C18H16FNO5S/c1-24-17(22)10-7-8-12-13(10)14(18(23)25-2)16(26-12)20-15(21)9-5-3-4-6-11(9)19/h3-6,10H,7-8H2,1-2H3,(H,20,21)
InChIKeyHYVSCDDKXROHGT-UHFFFAOYSA-N
XLogP3.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate (CID 2788743) is dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is COC(=O)c1c(NC(=O)c2ccccc2F)sc2c1C(C(=O)OC)CC2.
What is the InChIKey of dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
The InChIKey is HYVSCDDKXROHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5S/c1-24-17(22)10-7-8-12-13(10)14(18(23)25-2)16(26-12)20-15(21)9-5-3-4-6-11(9)19/h3-6,10H,7-8H2,1-2H3,(H,20,21).
What are the key properties of dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate?
dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate has a molecular weight of 377.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-fluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 2788743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).