2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid

C17H23N3O7S — CID 2829805

IUPAC2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid
SMILESNC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2.O=C(O)C(=O)O
InChIInChI=1S/C15H21N3O3S.C2H2O4/c16-14(20)13-10-3-1-2-4-11(10)22-15(13)17-12(19)9-18-5-7-21-8-6-18;3-1(4)2(5)6/h1-9H2,(H2,16,20)(H,17,19);(H,3,4)(H,5,6)
InChIKeyPDPILCCWVXTNPR-UHFFFAOYSA-N
MW413.45 g/mol
LogP0.15
Rot. Bonds4

About 2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid

2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid (PubChem CID 2829805) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid.

Molecular Properties

Compound Name2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid
PubChem CID2829805
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid
SMILESNC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2.O=C(O)C(=O)O
InChIInChI=1S/C15H21N3O3S.C2H2O4/c16-14(20)13-10-3-1-2-4-11(10)22-15(13)17-12(19)9-18-5-7-21-8-6-18;3-1(4)2(5)6/h1-9H2,(H2,16,20)(H,17,19);(H,3,4)(H,5,6)
InChIKeyPDPILCCWVXTNPR-UHFFFAOYSA-N
XLogP0.15
TPSA159.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid with MolForge

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Related Compounds

2-[(2-morpholin-4-ylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 675342
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 705147
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-morpholin-4-ylacetamide
CID 705201
2-[[2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9209065
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;oxalic acid
CID 17481838
2-[[2-[4-(2-methylpropoxy)piperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 87022005
2-[[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8759636
N-[3-(2-methoxybenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-morpholin-4-ylacetamide
CID 1431957
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
N-(2-methoxyphenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3712293
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1079410

Frequently Asked Questions

What is the IUPAC name of 2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid?
The IUPAC name of 2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid (CID 2829805) is 2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid.
What is the SMILES notation for 2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid?
The canonical SMILES for 2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid is NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2.O=C(O)C(=O)O.
What is the InChIKey of 2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid?
The InChIKey is PDPILCCWVXTNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.C2H2O4/c16-14(20)13-10-3-1-2-4-11(10)22-15(13)17-12(19)9-18-5-7-21-8-6-18;3-1(4)2(5)6/h1-9H2,(H2,16,20)(H,17,19);(H,3,4)(H,5,6).
What are the key properties of 2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid?
2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid has a molecular weight of 413.45 g/mol, XLogP of 0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid is sourced from PubChem (CID 2829805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).