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

C26H26N4O4S — CID 69352264

IUPAC2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESN#Cc1c(C(N)=O)sc2c1CCCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O3.C10H10N2OS/c17-10-12-5-4-6-13(9-12)16(21)18(11-15(19)20)14-7-2-1-3-8-14;11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13/h1-9H,10-11,17H2,(H,19,20);1-4H2,(H2,12,13)
InChIKeyQRTKZXACVKWGIP-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.47
Rot. Bonds6

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

2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 69352264) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID69352264
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESN#Cc1c(C(N)=O)sc2c1CCCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H16N2O3.C10H10N2OS/c17-10-12-5-4-6-13(9-12)16(21)18(11-15(19)20)14-7-2-1-3-8-14;11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13/h1-9H,10-11,17H2,(H,19,20);1-4H2,(H2,12,13)
InChIKeyQRTKZXACVKWGIP-UHFFFAOYSA-N
XLogP3.47
TPSA150.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;1-oxo-2,3-dihydroindene-5-carboxamide
CID 70091148
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
2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70088412
1-(2-aminoacetyl)-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;hydrochloride
CID 69369169
1-[(1R,2R)-2-aminocyclohexanecarbonyl]-2,3-dihydroindole-6-carboxamide;2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;dihydrochloride
CID 20812783
2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride
CID 22034308
2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
CID 22382600
2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
CID 22034306
2-(N-(3-methylbenzoyl)anilino)acetic acid
CID 28765017

Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 69352264) is 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is N#Cc1c(C(N)=O)sc2c1CCCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is QRTKZXACVKWGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3.C10H10N2OS/c17-10-12-5-4-6-13(9-12)16(21)18(11-15(19)20)14-7-2-1-3-8-14;11-5-7-6-3-1-2-4-8(6)14-9(7)10(12)13/h1-9H,10-11,17H2,(H,19,20);1-4H2,(H2,12,13).
What are the key properties of 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-cyano-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 69352264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).