ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C19H28N2O2S2 — CID 3269493

IUPACethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)N2CCCCCC2)sc2c1CCCCC2
InChIInChI=1S/C19H28N2O2S2/c1-2-23-18(22)16-14-10-6-5-7-11-15(14)25-17(16)20-19(24)21-12-8-3-4-9-13-21/h2-13H2,1H3,(H,20,24)
InChIKeyHQFBEHFRCIKCHI-UHFFFAOYSA-N
MW380.58 g/mol
LogP4.77
Rot. Bonds3

About ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 3269493) has the molecular formula C19H28N2O2S2 and a molecular weight of 380.58 g/mol. Its IUPAC name is ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID3269493
Molecular FormulaC19H28N2O2S2
Molecular Weight380.58 g/mol
Exact Mass380.16
IUPAC Nameethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)N2CCCCCC2)sc2c1CCCCC2
InChIInChI=1S/C19H28N2O2S2/c1-2-23-18(22)16-14-10-6-5-7-11-15(14)25-17(16)20-19(24)21-12-8-3-4-9-13-21/h2-13H2,1H3,(H,20,24)
InChIKeyHQFBEHFRCIKCHI-UHFFFAOYSA-N
XLogP4.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 40575835
ethyl 2-[(4-pyridin-1-ium-2-ylpiperazine-1-carbothioyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2208129
ethyl 2-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19654340
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-(3-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
ethyl 2-[(1-acetylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6465805
ethyl 2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19711692
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-(methylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3076843
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-(2,3-dihydroindole-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19686672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 3269493) is ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)N2CCCCCC2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is HQFBEHFRCIKCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2S2/c1-2-23-18(22)16-14-10-6-5-7-11-15(14)25-17(16)20-19(24)21-12-8-3-4-9-13-21/h2-13H2,1H3,(H,20,24).
What are the key properties of ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 380.58 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 3269493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).