[(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium

C20H27N2O4S+ — CID 2407883

IUPAC[(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)[NH2+]Cc2ccco2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C20H26N2O4S/c1-4-25-20(24)17-15-8-7-12(2)10-16(15)27-19(17)22-18(23)13(3)21-11-14-6-5-9-26-14/h5-6,9,12-13,21H,4,7-8,10-11H2,1-3H3,(H,22,23)/p+1/t12-,13+/m0/s1
InChIKeyMAVYPFZMAMHYOF-QWHCGFSZSA-O
MW391.51 g/mol
LogP2.73
Rot. Bonds7

About [(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium

[(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium (PubChem CID 2407883) has the molecular formula C20H27N2O4S+ and a molecular weight of 391.51 g/mol. Its IUPAC name is [(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium
PubChem CID2407883
Molecular FormulaC20H27N2O4S+
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name[(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)[NH2+]Cc2ccco2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C20H26N2O4S/c1-4-25-20(24)17-15-8-7-12(2)10-16(15)27-19(17)22-18(23)13(3)21-11-14-6-5-9-26-14/h5-6,9,12-13,21H,4,7-8,10-11H2,1-3H3,(H,22,23)/p+1/t12-,13+/m0/s1
InChIKeyMAVYPFZMAMHYOF-QWHCGFSZSA-O
XLogP2.73
TPSA85.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium with MolForge

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Related Compounds

[(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2506025
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl 2-[2-(2-hydroxybenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3495960
ethyl 2-[(2,6-dichlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3336549
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372
ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42963829
2-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoic acid
CID 1205487
ethyl 2-[2-(2,5-dichlorobenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3428239
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl (6R)-2-[[(2R)-2-(2-ethoxy-2-oxoethyl)sulfanylpropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 26462107
ethyl (6R)-2-[(5-bromofuran-2-carbonyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1283082

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium?
The IUPAC name of [(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium (CID 2407883) is [(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium.
What is the SMILES notation for [(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium?
The canonical SMILES for [(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium is CCOC(=O)c1c(NC(=O)[C@@H](C)[NH2+]Cc2ccco2)sc2c1CC[C@H](C)C2.
What is the InChIKey of [(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium?
The InChIKey is MAVYPFZMAMHYOF-QWHCGFSZSA-O. The full InChI is InChI=1S/C20H26N2O4S/c1-4-25-20(24)17-15-8-7-12(2)10-16(15)27-19(17)22-18(23)13(3)21-11-14-6-5-9-26-14/h5-6,9,12-13,21H,4,7-8,10-11H2,1-3H3,(H,22,23)/p+1/t12-,13+/m0/s1.
What are the key properties of [(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium?
[(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium has a molecular weight of 391.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl]-(furan-2-ylmethyl)azanium is sourced from PubChem (CID 2407883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).