methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid

C20H28N2O7S — CID 17481838

IUPACmethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid
SMILESCOC(=O)c1c(NC(=O)CN2CCCCCC2)sc2c1CCCC2.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O3S.C2H2O4/c1-23-18(22)16-13-8-4-5-9-14(13)24-17(16)19-15(21)12-20-10-6-2-3-7-11-20;3-1(4)2(5)6/h2-12H2,1H3,(H,19,21);(H,3,4)(H,5,6)
InChIKeyZCSPOMVTTVHPII-UHFFFAOYSA-N
MW440.52 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid

methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid (PubChem CID 17481838) has the molecular formula C20H28N2O7S and a molecular weight of 440.52 g/mol. Its IUPAC name is methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid.

Molecular Properties

Compound Namemethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid
PubChem CID17481838
Molecular FormulaC20H28N2O7S
Molecular Weight440.52 g/mol
Exact Mass440.16
IUPAC Namemethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid
SMILESCOC(=O)c1c(NC(=O)CN2CCCCCC2)sc2c1CCCC2.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O3S.C2H2O4/c1-23-18(22)16-13-8-4-5-9-14(13)24-17(16)19-15(21)12-20-10-6-2-3-7-11-20;3-1(4)2(5)6/h2-12H2,1H3,(H,19,21);(H,3,4)(H,5,6)
InChIKeyZCSPOMVTTVHPII-UHFFFAOYSA-N
XLogP2.38
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid with MolForge

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Related Compounds

methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200151
methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200612
2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1079410
methyl 2-[[2-[4-(benzenesulfonyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4818667
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197163
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
methyl 2-[[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4824708

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid?
The IUPAC name of methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid (CID 17481838) is methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid.
What is the SMILES notation for methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid?
The canonical SMILES for methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid is COC(=O)c1c(NC(=O)CN2CCCCCC2)sc2c1CCCC2.O=C(O)C(=O)O.
What is the InChIKey of methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid?
The InChIKey is ZCSPOMVTTVHPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S.C2H2O4/c1-23-18(22)16-13-8-4-5-9-14(13)24-17(16)19-15(21)12-20-10-6-2-3-7-11-20;3-1(4)2(5)6/h2-12H2,1H3,(H,19,21);(H,3,4)(H,5,6).
What are the key properties of methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid?
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid has a molecular weight of 440.52 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid is sourced from PubChem (CID 17481838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).