ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C17H27NO2S — CID 110826830

IUPACethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCCCNc1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C17H27NO2S/c1-3-5-6-9-12-18-16-15(17(19)20-4-2)13-10-7-8-11-14(13)21-16/h18H,3-12H2,1-2H3
InChIKeyKBUURKRMSMODGC-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.80
Rot. Bonds8

About ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 110826830) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID110826830
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Nameethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCCCNc1sc2c(c1C(=O)OCC)CCCC2
InChIInChI=1S/C17H27NO2S/c1-3-5-6-9-12-18-16-15(17(19)20-4-2)13-10-7-8-11-14(13)21-16/h18H,3-12H2,1-2H3
InChIKeyKBUURKRMSMODGC-UHFFFAOYSA-N
XLogP4.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(octylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19651075
ethyl 2-(octylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19651069
ethyl 2-hydrazinyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 82056534
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride
CID 175654115
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
ethyl 2-(propylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8655566
ethyl 2-(hydrazinecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 700601
ethyl 2-[[(E)-4-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobut-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2132772
ethyl 2-(ethoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 648579
propyl 2-(heptanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3608973

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 110826830) is ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCCCNc1sc2c(c1C(=O)OCC)CCCC2.
What is the InChIKey of ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KBUURKRMSMODGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-5-6-9-12-18-16-15(17(19)20-4-2)13-10-7-8-11-14(13)21-16/h18H,3-12H2,1-2H3.
What are the key properties of ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 309.48 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hexylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 110826830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).