2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid

C15H20N2O3S — CID 80743259

IUPAC2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(NC(=O)NCC2(C)CCCS2)cc1C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-10-4-5-11(8-12(10)13(18)19)17-14(20)16-9-15(2)6-3-7-21-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyPEIBBXBARHTCCB-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.10
Rot. Bonds4

About 2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid

2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid (PubChem CID 80743259) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
PubChem CID80743259
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
SMILESCc1ccc(NC(=O)NCC2(C)CCCS2)cc1C(=O)O
InChIInChI=1S/C15H20N2O3S/c1-10-4-5-11(8-12(10)13(18)19)17-14(20)16-9-15(2)6-3-7-21-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyPEIBBXBARHTCCB-UHFFFAOYSA-N
XLogP3.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-[(2-methylthiolan-2-yl)methylamino]benzoic acid
CID 104500803
3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
CID 80744574
2-methyl-5-(2-methylpropylcarbamoylamino)benzoic acid
CID 63652124
5-[[2-(1-aminocyclobutyl)acetyl]amino]-2-methylbenzoic acid
CID 79854745
2-hydroxy-5-[(1-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 63829460
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
1-[(2-methylthiolan-2-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81167261
2-methyl-5-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 63653190
2-amino-5-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726929
1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433949
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid (CID 80743259) is 2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid is Cc1ccc(NC(=O)NCC2(C)CCCS2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is PEIBBXBARHTCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-4-5-11(8-12(10)13(18)19)17-14(20)16-9-15(2)6-3-7-21-15/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid?
2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 308.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 80743259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).