ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride

C18H31ClN2O4S — CID 175654115

IUPACethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride
SMILESCCCCNCCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2.Cl.O
InChIInChI=1S/C18H28N2O3S.ClH.H2O/c1-3-5-11-19-12-10-15(21)20-17-16(18(22)23-4-2)13-8-6-7-9-14(13)24-17;;/h19H,3-12H2,1-2H3,(H,20,21);1H;1H2
InChIKeyQVIRNSZSPPANGA-UHFFFAOYSA-N
MW406.98 g/mol
LogP3.12
Rot. Bonds9

About ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride

ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride (PubChem CID 175654115) has the molecular formula C18H31ClN2O4S and a molecular weight of 406.98 g/mol. Its IUPAC name is ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride
PubChem CID175654115
Molecular FormulaC18H31ClN2O4S
Molecular Weight406.98 g/mol
Exact Mass406.17
IUPAC Nameethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride
SMILESCCCCNCCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2.Cl.O
InChIInChI=1S/C18H28N2O3S.ClH.H2O/c1-3-5-11-19-12-10-15(21)20-17-16(18(22)23-4-2)13-8-6-7-9-14(13)24-17;;/h19H,3-12H2,1-2H3,(H,20,21);1H;1H2
InChIKeyQVIRNSZSPPANGA-UHFFFAOYSA-N
XLogP3.12
TPSA98.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride with MolForge

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Related Compounds

ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4216825
propyl 2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3397079
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436
propyl 2-(octanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3368502
propyl 2-(heptanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3608973
ethyl 2-[3-(diethylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23799460
ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17034983
methyl 2-[3-(ethylamino)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 62834800
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride?
The IUPAC name of ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride (CID 175654115) is ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride.
What is the SMILES notation for ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride?
The canonical SMILES for ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride is CCCCNCCC(=O)Nc1sc2c(c1C(=O)OCC)CCCC2.Cl.O.
What is the InChIKey of ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride?
The InChIKey is QVIRNSZSPPANGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S.ClH.H2O/c1-3-5-11-19-12-10-15(21)20-17-16(18(22)23-4-2)13-8-6-7-9-14(13)24-17;;/h19H,3-12H2,1-2H3,(H,20,21);1H;1H2.
What are the key properties of ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride?
ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride has a molecular weight of 406.98 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride is sourced from PubChem (CID 175654115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).