3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine

C32H39N5O10S — CID 158645085

IUPAC3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine
SMILESCN.CNC(=O)c1cccc(O)c1.CNC(=O)c1cccc(OC(=O)ON2C(=O)CCC2=O)c1.Nc1cccc(C(=O)O)c1.[2H]C#C.[2H]SC
InChIInChI=1S/C13H12N2O6.C8H9NO2.C7H7NO2.C2H2.CH5N.CH4S/c1-14-12(18)8-3-2-4-9(7-8)20-13(19)21-15-10(16)5-6-11(15)17;1-9-8(11)6-3-2-4-7(10)5-6;8-6-3-1-2-5(4-6)7(9)10;3*1-2/h2-4,7H,5-6H2,1H3,(H,14,18);2-5,10H,1H3,(H,9,11);1-4H,8H2,(H,9,10);1-2H;2H2,1H3;2H,1H3/i;;;1D;;/hD
InChIKeyIAWATLFDTMHQNP-XIQVIAFCSA-N
MW687.77 g/mol
LogP2.71
Rot. Bonds5

About 3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine

3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine (PubChem CID 158645085) has the molecular formula C32H39N5O10S and a molecular weight of 687.77 g/mol. Its IUPAC name is 3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine.

Molecular Properties

Compound Name3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine
PubChem CID158645085
Molecular FormulaC32H39N5O10S
Molecular Weight687.77 g/mol
Exact Mass687.25
IUPAC Name3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine
SMILESCN.CNC(=O)c1cccc(O)c1.CNC(=O)c1cccc(OC(=O)ON2C(=O)CCC2=O)c1.Nc1cccc(C(=O)O)c1.[2H]C#C.[2H]SC
InChIInChI=1S/C13H12N2O6.C8H9NO2.C7H7NO2.C2H2.CH5N.CH4S/c1-14-12(18)8-3-2-4-9(7-8)20-13(19)21-15-10(16)5-6-11(15)17;1-9-8(11)6-3-2-4-7(10)5-6;8-6-3-1-2-5(4-6)7(9)10;3*1-2/h2-4,7H,5-6H2,1H3,(H,14,18);2-5,10H,1H3,(H,9,11);1-4H,8H2,(H,9,10);1-2H;2H2,1H3;2H,1H3/i;;;1D;;/hD
InChIKeyIAWATLFDTMHQNP-XIQVIAFCSA-N
XLogP2.71
TPSA240.68 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.77
LogP ≤ 52.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-aminobenzoic acid;azane
CID 159954068
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-aminobenzoic acid;prop-1-yne
CID 88718779
N-acetyl-3-hydroxybenzamide
CID 130011909
CID 66671873
CID 66671873
CID 174830791
CID 174830791
3-hydroxybenzoic acid;hydrochloride
CID 118389750
(2,5-dioxopyrrolidin-1-yl) pyridin-3-yl carbonate
CID 87409322
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
3-amino-N-methylbenzamide;2-methylbenzamide
CID 161133273
(2,5-dioxopyrrolidin-1-yl) 3-[[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]sulfanylmethyl]benzoate;N-methyl-3-[[3-(methylcarbamoyl)phenyl]sulfanylmethyl]benzamide
CID 158385401
3-amino-N-(1-tert-butylpiperidin-4-yl)benzamide
CID 60944646

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine?
The IUPAC name of 3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine (CID 158645085) is 3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine.
What is the SMILES notation for 3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine?
The canonical SMILES for 3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine is CN.CNC(=O)c1cccc(O)c1.CNC(=O)c1cccc(OC(=O)ON2C(=O)CCC2=O)c1.Nc1cccc(C(=O)O)c1.[2H]C#C.[2H]SC.
What is the InChIKey of 3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine?
The InChIKey is IAWATLFDTMHQNP-XIQVIAFCSA-N. The full InChI is InChI=1S/C13H12N2O6.C8H9NO2.C7H7NO2.C2H2.CH5N.CH4S/c1-14-12(18)8-3-2-4-9(7-8)20-13(19)21-15-10(16)5-6-11(15)17;1-9-8(11)6-3-2-4-7(10)5-6;8-6-3-1-2-5(4-6)7(9)10;3*1-2/h2-4,7H,5-6H2,1H3,(H,14,18);2-5,10H,1H3,(H,9,11);1-4H,8H2,(H,9,10);1-2H;2H2,1H3;2H,1H3/i;;;1D;;/hD.
What are the key properties of 3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine?
3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine has a molecular weight of 687.77 g/mol, XLogP of 2.71, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;deuterioethyne;deuteriosulfanylmethane;(2,5-dioxopyrrolidin-1-yl) [3-(methylcarbamoyl)phenyl] carbonate;3-hydroxy-N-methylbenzamide;methanamine is sourced from PubChem (CID 158645085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).