4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid

C14H18N2O4S — CID 115412284

IUPAC4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)N2CCSCC2C)c1
InChIInChI=1S/C14H18N2O4S/c1-9-8-21-6-5-16(9)14(19)15-12-7-10(20-2)3-4-11(12)13(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyMUOIYPPZJYWSCV-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.36
Rot. Bonds3

About 4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid

4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid (PubChem CID 115412284) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid
PubChem CID115412284
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NC(=O)N2CCSCC2C)c1
InChIInChI=1S/C14H18N2O4S/c1-9-8-21-6-5-16(9)14(19)15-12-7-10(20-2)3-4-11(12)13(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyMUOIYPPZJYWSCV-UHFFFAOYSA-N
XLogP2.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 113304995
2-(2-azabicyclo[2.2.1]heptane-2-carbonylamino)-4-methoxybenzoic acid
CID 115412194
4-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 115411987
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-methoxybenzoic acid
CID 115412224
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
(2R)-N,2-bis(2,4-dimethoxyphenyl)-1,3-thiazolidine-3-carboxamide
CID 7362006
N-(4-methoxy-2-methylphenyl)-2,3-dimethylthiomorpholine-4-carboxamide
CID 71915900
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-methoxybenzoic acid
CID 115411628
(3R)-N-[[4-(2-methoxyethoxy)phenyl]methyl]-3-methylthiomorpholine-4-carboxamide
CID 129397028
4-methoxy-2-[(3-methyloxolane-2-carbonyl)amino]benzoic acid
CID 115411107
2-[[cyclopropyl(propyl)carbamoyl]amino]-4-methoxybenzoic acid
CID 115412060

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid (CID 115412284) is 4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid is COc1ccc(C(=O)O)c(NC(=O)N2CCSCC2C)c1.
What is the InChIKey of 4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid?
The InChIKey is MUOIYPPZJYWSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9-8-21-6-5-16(9)14(19)15-12-7-10(20-2)3-4-11(12)13(17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid?
4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid has a molecular weight of 310.38 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(3-methylthiomorpholine-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 115412284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).