propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H27N2O3S+ — CID 8827280

IUPACpropan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1cc[n+](CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](C)C3)cc1
InChIInChI=1S/C21H26N2O3S/c1-13(2)26-21(25)19-16-6-5-15(4)11-17(16)27-20(19)22-18(24)12-23-9-7-14(3)8-10-23/h7-10,13,15H,5-6,11-12H2,1-4H3/p+1/t15-/m0/s1
InChIKeyKHKCUNYLVSRPLX-HNNXBMFYSA-O
MW387.53 g/mol
LogP3.67
Rot. Bonds5

About propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 8827280) has the molecular formula C21H27N2O3S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID8827280
Molecular FormulaC21H27N2O3S+
Molecular Weight387.53 g/mol
Exact Mass387.17
IUPAC Namepropan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1cc[n+](CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](C)C3)cc1
InChIInChI=1S/C21H26N2O3S/c1-13(2)26-21(25)19-16-6-5-15(4)11-17(16)27-20(19)22-18(24)12-23-9-7-14(3)8-10-23/h7-10,13,15H,5-6,11-12H2,1-4H3/p+1/t15-/m0/s1
InChIKeyKHKCUNYLVSRPLX-HNNXBMFYSA-O
XLogP3.67
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827123
propan-2-yl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862694
propan-2-yl 6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3439989
propan-2-yl (6R)-6-methyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1021521
propan-2-yl 2-(3-cyclopentylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4676430
propan-2-yl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4310550
propan-2-yl 6-methyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3654721
propan-2-yl (6S)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1358345
propan-2-yl (6S)-6-methyl-2-(phenylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40543383
propan-2-yl (6S)-6-methyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1022761
propan-2-yl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3280833
propan-2-yl (6R)-2-[[2-[3-(dimethylcarbamoyl)anilino]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51933073

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 8827280) is propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is Cc1cc[n+](CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](C)C3)cc1.
What is the InChIKey of propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KHKCUNYLVSRPLX-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H26N2O3S/c1-13(2)26-21(25)19-16-6-5-15(4)11-17(16)27-20(19)22-18(24)12-23-9-7-14(3)8-10-23/h7-10,13,15H,5-6,11-12H2,1-4H3/p+1/t15-/m0/s1.
What are the key properties of propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 387.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6S)-6-methyl-2-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8827280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).