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

C28H29ClF3N3O8S2 — CID 69353678

IUPAC2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;3-methylsulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1c(C(N)=O)sc2c1CCCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15ClN2O3.C10H13NO3S2.C2HF3O2/c17-13-6-1-2-7-14(13)19(10-15(20)21)16(22)12-5-3-4-11(8-12)9-18;1-16(13,14)9-6-4-2-3-5-7(6)15-8(9)10(11)12;3-2(4,5)1(6)7/h1-8H,9-10,18H2,(H,20,21);2-5H2,1H3,(H2,11,12);(H,6,7)
InChIKeyGVEHSHLCGATHHH-UHFFFAOYSA-N
MW692.13 g/mol
LogP4.29
Rot. Bonds7

About 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

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 (PubChem CID 69353678) has the molecular formula C28H29ClF3N3O8S2 and a molecular weight of 692.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;3-methylsulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69353678
Molecular FormulaC28H29ClF3N3O8S2
Molecular Weight692.13 g/mol
Exact Mass691.10
IUPAC Name2-(N-[3-(aminomethyl)benzoyl]-2-chloroanilino)acetic acid;3-methylsulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)c1c(C(N)=O)sc2c1CCCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15ClN2O3.C10H13NO3S2.C2HF3O2/c17-13-6-1-2-7-14(13)19(10-15(20)21)16(22)12-5-3-4-11(8-12)9-18;1-16(13,14)9-6-4-2-3-5-7(6)15-8(9)10(11)12;3-2(4,5)1(6)7/h1-8H,9-10,18H2,(H,20,21);2-5H2,1H3,(H2,11,12);(H,6,7)
InChIKeyGVEHSHLCGATHHH-UHFFFAOYSA-N
XLogP4.29
TPSA198.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.13
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1c(C(N)=O)sc2c1CCCC2.NCc1cccc(C(=O)N(CC(=O)O)c2ccccc2Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is GVEHSHLCGATHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3.C10H13NO3S2.C2HF3O2/c17-13-6-1-2-7-14(13)19(10-15(20)21)16(22)12-5-3-4-11(8-12)9-18;1-16(13,14)9-6-4-2-3-5-7(6)15-8(9)10(11)12;3-2(4,5)1(6)7/h1-8H,9-10,18H2,(H,20,21);2-5H2,1H3,(H2,11,12);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 692.13 g/mol, XLogP of 4.29, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69353678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).