methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H24N2O3S2 — CID 8964826

IUPACmethyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(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)/t12-/m0/s1
InChIKeyZZOVMHJJCMFVQP-LBPRGKRZSA-N
MW392.55 g/mol
LogP3.79
Rot. Bonds6

About methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8964826) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8964826
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Namemethyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(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)/t12-/m0/s1
InChIKeyZZOVMHJJCMFVQP-LBPRGKRZSA-N
XLogP3.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate 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
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 (6R)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8692637
methyl 6-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19187832
methyl (6R)-2-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9433263
methyl (6R)-2-[[2-(4-methoxyphenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7923051
methyl 2-[[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 27652891
ethyl (6S)-2-[[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8692599
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
2-[benzyl(methyl)amino]-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 8901434
methyl (6R)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183632

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8964826) is methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(C)Cc2cccs2)sc2c1CC[C@H](C)C2.
What is the InChIKey of methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZZOVMHJJCMFVQP-LBPRGKRZSA-N. 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)/t12-/m0/s1.
What are the key properties of methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 392.55 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-methyl-2-[[2-[methyl(thiophen-2-ylmethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8964826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).