ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C20H22FN3O4S2 — CID 19687415

IUPACethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])sc2c1CCCCCC2
InChIInChI=1S/C20H22FN3O4S2/c1-2-28-19(25)17-13-7-5-3-4-6-8-16(13)30-18(17)23-20(29)22-14-10-9-12(21)11-15(14)24(26)27/h9-11H,2-8H2,1H3,(H2,22,23,29)
InChIKeyLXJQDPAIYFVGIR-UHFFFAOYSA-N
MW451.55 g/mol
LogP5.44
Rot. Bonds5

About ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 19687415) has the molecular formula C20H22FN3O4S2 and a molecular weight of 451.55 g/mol. Its IUPAC name is ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID19687415
Molecular FormulaC20H22FN3O4S2
Molecular Weight451.55 g/mol
Exact Mass451.10
IUPAC Nameethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])sc2c1CCCCCC2
InChIInChI=1S/C20H22FN3O4S2/c1-2-28-19(25)17-13-7-5-3-4-6-8-16(13)30-18(17)23-20(29)22-14-10-9-12(21)11-15(14)24(26)27/h9-11H,2-8H2,1H3,(H2,22,23,29)
InChIKeyLXJQDPAIYFVGIR-UHFFFAOYSA-N
XLogP5.44
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17300481
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19678190
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19655476
ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2292034
ethyl 2-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17314652
ethyl 2-[(5-chloro-2-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1001464
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[(2-methoxyphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1290620
ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2368453
ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19687902
ethyl 2-[[2-(2-chloro-4-fluoroanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2109054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 19687415) is ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(F)cc2[N+](=O)[O-])sc2c1CCCCCC2.
What is the InChIKey of ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is LXJQDPAIYFVGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S2/c1-2-28-19(25)17-13-7-5-3-4-6-8-16(13)30-18(17)23-20(29)22-14-10-9-12(21)11-15(14)24(26)27/h9-11H,2-8H2,1H3,(H2,22,23,29).
What are the key properties of ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 451.55 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluoro-2-nitrophenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19687415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).