2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid

C29H31F3N4O7S — CID 69352286

IUPAC2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1c(C(N)=O)sc2c1CCCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N2O3.C11H14N2O2S.C2HF3O2/c17-10-12-5-4-6-13(9-12)16(21)18(11-15(19)20)14-7-2-1-3-8-14;1-13-11(15)8-6-4-2-3-5-7(6)16-9(8)10(12)14;3-2(4,5)1(6)7/h1-9H,10-11,17H2,(H,19,20);2-5H2,1H3,(H2,12,14)(H,13,15);(H,6,7)
InChIKeyVVVWVCWINDFCKP-UHFFFAOYSA-N
MW636.65 g/mol
LogP3.60
Rot. Bonds7

About 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid

2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69352286) has the molecular formula C29H31F3N4O7S and a molecular weight of 636.65 g/mol. Its IUPAC name is 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID69352286
Molecular FormulaC29H31F3N4O7S
Molecular Weight636.65 g/mol
Exact Mass636.19
IUPAC Name2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1c(C(N)=O)sc2c1CCCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N2O3.C11H14N2O2S.C2HF3O2/c17-10-12-5-4-6-13(9-12)16(21)18(11-15(19)20)14-7-2-1-3-8-14;1-13-11(15)8-6-4-2-3-5-7(6)16-9(8)10(12)14;3-2(4,5)1(6)7/h1-9H,10-11,17H2,(H,19,20);2-5H2,1H3,(H2,12,14)(H,13,15);(H,6,7)
InChIKeyVVVWVCWINDFCKP-UHFFFAOYSA-N
XLogP3.60
TPSA193.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.65
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 69352264
2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;3-methylsulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 69353678
2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70088412
3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 22382562
2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;1-oxo-2,3-dihydroindene-5-carboxamide
CID 70091148
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 22382665
2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;1-[2-(methylamino)acetyl]-2,3-dihydroindole-6-carboxamide
CID 70091316
2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid
CID 22034284
2-(N-[3-(aminomethyl)benzoyl]-3-hydroxyanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
CID 22382572
1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride
CID 69369169
2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride
CID 22034308
2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
CID 22034306

Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid (CID 69352286) is 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1c(C(N)=O)sc2c1CCCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VVVWVCWINDFCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C11H14N2O2S.C2HF3O2/c17-10-12-5-4-6-13(9-12)16(21)18(11-15(19)20)14-7-2-1-3-8-14;1-13-11(15)8-6-4-2-3-5-7(6)16-9(8)10(12)14;3-2(4,5)1(6)7/h1-9H,10-11,17H2,(H,19,20);2-5H2,1H3,(H2,12,14)(H,13,15);(H,6,7).
What are the key properties of 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid?
2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 636.65 g/mol, XLogP of 3.60, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69352286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).