(2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium

C21H25ClFN2O3S+ — CID 2515519

IUPAC(2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
SMILESCOC(=O)c1c(NC(=O)C[NH+](C)Cc2c(F)cccc2Cl)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H24ClFN2O3S/c1-12-7-8-13-17(9-12)29-20(19(13)21(27)28-3)24-18(26)11-25(2)10-14-15(22)5-4-6-16(14)23/h4-6,12H,7-11H2,1-3H3,(H,24,26)/p+1/t12-/m1/s1
InChIKeyNBROJDLVNFFCAI-GFCCVEGCSA-O
MW439.96 g/mol
LogP3.11
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium

(2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium (PubChem CID 2515519) has the molecular formula C21H25ClFN2O3S+ and a molecular weight of 439.96 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
PubChem CID2515519
Molecular FormulaC21H25ClFN2O3S+
Molecular Weight439.96 g/mol
Exact Mass439.13
IUPAC Name(2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
SMILESCOC(=O)c1c(NC(=O)C[NH+](C)Cc2c(F)cccc2Cl)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H24ClFN2O3S/c1-12-7-8-13-17(9-12)29-20(19(13)21(27)28-3)24-18(26)11-25(2)10-14-15(22)5-4-6-16(14)23/h4-6,12H,7-11H2,1-3H3,(H,24,26)/p+1/t12-/m1/s1
InChIKeyNBROJDLVNFFCAI-GFCCVEGCSA-O
XLogP3.11
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[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
ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2459747
methyl (6R)-2-[[2-(2-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1012030
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051230
methyl (6S)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987736
methyl (6R)-2-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7916069
[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 (6S)-2-[[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2503552
methyl 2-[(3-chlorophenyl)carbamoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4302373
ethyl 2-[(2,6-dichlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3336549
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
methyl (6S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2066634

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The IUPAC name of (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) is (2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium is COC(=O)c1c(NC(=O)C[NH+](C)Cc2c(F)cccc2Cl)sc2c1CC[C@@H](C)C2.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
The InChIKey is NBROJDLVNFFCAI-GFCCVEGCSA-O. The full InChI is InChI=1S/C21H24ClFN2O3S/c1-12-7-8-13-17(9-12)29-20(19(13)21(27)28-3)24-18(26)11-25(2)10-14-15(22)5-4-6-16(14)23/h4-6,12H,7-11H2,1-3H3,(H,24,26)/p+1/t12-/m1/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium?
(2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium has a molecular weight of 439.96 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2515519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).