ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H30N2O2S2 — CID 40575835

IUPACethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)N2[C@@H](C)CCC[C@@H]2C)sc2c1CCCCC2
InChIInChI=1S/C20H30N2O2S2/c1-4-24-19(23)17-15-11-6-5-7-12-16(15)26-18(17)21-20(25)22-13(2)9-8-10-14(22)3/h13-14H,4-12H2,1-3H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyIPZTYZCJZSTMQT-KBPBESRZSA-N
MW394.61 g/mol
LogP5.15
Rot. Bonds3

About ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 40575835) has the molecular formula C20H30N2O2S2 and a molecular weight of 394.61 g/mol. Its IUPAC name is ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID40575835
Molecular FormulaC20H30N2O2S2
Molecular Weight394.61 g/mol
Exact Mass394.17
IUPAC Nameethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)N2[C@@H](C)CCC[C@@H]2C)sc2c1CCCCC2
InChIInChI=1S/C20H30N2O2S2/c1-4-24-19(23)17-15-11-6-5-7-12-16(15)26-18(17)21-20(25)22-13(2)9-8-10-14(22)3/h13-14H,4-12H2,1-3H3,(H,21,25)/t13-,14-/m0/s1
InChIKeyIPZTYZCJZSTMQT-KBPBESRZSA-N
XLogP5.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.61
LogP ≤ 55.15
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-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269493
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 40576434
2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270363
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
ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132653020

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 40575835) is ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)N2[C@@H](C)CCC[C@@H]2C)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is IPZTYZCJZSTMQT-KBPBESRZSA-N. The full InChI is InChI=1S/C20H30N2O2S2/c1-4-24-19(23)17-15-11-6-5-7-12-16(15)26-18(17)21-20(25)22-13(2)9-8-10-14(22)3/h13-14H,4-12H2,1-3H3,(H,21,25)/t13-,14-/m0/s1.
What are the key properties of ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 394.61 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S,6S)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 40575835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).