[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium

C19H25N2O3S2+ — CID 8964819

IUPAC[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESCOC(=O)c1c(NC(=O)C[NH+](C)Cc2cccs2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C19H24N2O3S2/c1-12-6-7-14-15(9-12)26-18(17(14)19(23)24-3)20-16(22)11-21(2)10-13-5-4-8-25-13/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,20,22)/p+1/t12-/m1/s1
InChIKeyZZOVMHJJCMFVQP-GFCCVEGCSA-O
MW393.55 g/mol
LogP2.37
Rot. Bonds6

About [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium

[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8964819) has the molecular formula C19H25N2O3S2+ and a molecular weight of 393.55 g/mol. Its IUPAC name is [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
PubChem CID8964819
Molecular FormulaC19H25N2O3S2+
Molecular Weight393.55 g/mol
Exact Mass393.13
IUPAC Name[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESCOC(=O)c1c(NC(=O)C[NH+](C)Cc2cccs2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C19H24N2O3S2/c1-12-6-7-14-15(9-12)26-18(17(14)19(23)24-3)20-16(22)11-21(2)10-13-5-4-8-25-13/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,20,22)/p+1/t12-/m1/s1
InChIKeyZZOVMHJJCMFVQP-GFCCVEGCSA-O
XLogP2.37
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium with MolForge

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Launch Full Analysis

Related Compounds

methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8964826
(2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 2515519
[2-[[(6S)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(2-morpholin-4-yl-2-oxoethyl)azanium
CID 8711632
methyl 6-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19187832
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235
methyl 6-methyl-2-[[2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5085908
methyl (6R)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183632
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
methyl (6R)-2-[[2-(2-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1012030
[2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049579
methyl (6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219260

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium (CID 8964819) is [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium is COC(=O)c1c(NC(=O)C[NH+](C)Cc2cccs2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is ZZOVMHJJCMFVQP-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H24N2O3S2/c1-12-6-7-14-15(9-12)26-18(17(14)19(23)24-3)20-16(22)11-21(2)10-13-5-4-8-25-13/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,20,22)/p+1/t12-/m1/s1.
What are the key properties of [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 393.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8964819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).