2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid

C19H25N3O6S — CID 44635033

IUPAC2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid
SMILESC=CCN(CC=C)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2.O=C(O)C(=O)O
InChIInChI=1S/C17H23N3O2S.C2H2O4/c1-3-9-20(10-4-2)11-14(21)19-17-15(16(18)22)12-7-5-6-8-13(12)23-17;3-1(4)2(5)6/h3-4H,1-2,5-11H2,(H2,18,22)(H,19,21);(H,3,4)(H,5,6)
InChIKeyXQUUYFLYTXCBKI-UHFFFAOYSA-N
MW423.49 g/mol
LogP1.49
Rot. Bonds8

About 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid

2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid (PubChem CID 44635033) has the molecular formula C19H25N3O6S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid.

Molecular Properties

Compound Name2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid
PubChem CID44635033
Molecular FormulaC19H25N3O6S
Molecular Weight423.49 g/mol
Exact Mass423.15
IUPAC Name2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid
SMILESC=CCN(CC=C)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2.O=C(O)C(=O)O
InChIInChI=1S/C17H23N3O2S.C2H2O4/c1-3-9-20(10-4-2)11-14(21)19-17-15(16(18)22)12-7-5-6-8-13(12)23-17;3-1(4)2(5)6/h3-4H,1-2,5-11H2,(H2,18,22)(H,19,21);(H,3,4)(H,5,6)
InChIKeyXQUUYFLYTXCBKI-UHFFFAOYSA-N
XLogP1.49
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid with MolForge

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Related Compounds

N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
2-[[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 9433139
2-(3-bromopropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 154375155
5-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-5-oxopentanoic acid
CID 3629797
2-[[2-[benzyl(methyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8901444
4-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-4-oxobutanoic acid
CID 4983110
2-(3-methylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 741163
2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid
CID 2829805
2-[[2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55470708
2-[[2-(2H-tetrazol-5-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110502633
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140
2-[[2-[butyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 31477908

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid?
The IUPAC name of 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid (CID 44635033) is 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid.
What is the SMILES notation for 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid?
The canonical SMILES for 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid is C=CCN(CC=C)CC(=O)Nc1sc2c(c1C(N)=O)CCCC2.O=C(O)C(=O)O.
What is the InChIKey of 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid?
The InChIKey is XQUUYFLYTXCBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.C2H2O4/c1-3-9-20(10-4-2)11-14(21)19-17-15(16(18)22)12-7-5-6-8-13(12)23-17;3-1(4)2(5)6/h3-4H,1-2,5-11H2,(H2,18,22)(H,19,21);(H,3,4)(H,5,6).
What are the key properties of 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid?
2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid has a molecular weight of 423.49 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(prop-2-enyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;oxalic acid is sourced from PubChem (CID 44635033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).