methyl 5-amino-2-(thian-4-ylmethylamino)benzoate

C14H20N2O2S — CID 113488192

IUPACmethyl 5-amino-2-(thian-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(N)ccc1NCC1CCSCC1
InChIInChI=1S/C14H20N2O2S/c1-18-14(17)12-8-11(15)2-3-13(12)16-9-10-4-6-19-7-5-10/h2-3,8,10,16H,4-7,9,15H2,1H3
InChIKeyCYCZZGQOHGVFTM-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.61
Rot. Bonds4

About methyl 5-amino-2-(thian-4-ylmethylamino)benzoate

methyl 5-amino-2-(thian-4-ylmethylamino)benzoate (PubChem CID 113488192) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 5-amino-2-(thian-4-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(thian-4-ylmethylamino)benzoate
PubChem CID113488192
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namemethyl 5-amino-2-(thian-4-ylmethylamino)benzoate
SMILESCOC(=O)c1cc(N)ccc1NCC1CCSCC1
InChIInChI=1S/C14H20N2O2S/c1-18-14(17)12-8-11(15)2-3-13(12)16-9-10-4-6-19-7-5-10/h2-3,8,10,16H,4-7,9,15H2,1H3
InChIKeyCYCZZGQOHGVFTM-UHFFFAOYSA-N
XLogP2.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 5-amino-2-(2-thiomorpholin-4-ylethylamino)benzoate
CID 106326870
ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate
CID 63705610
methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 61305550
5-amino-2-(cyclobutylmethylamino)benzoic acid
CID 60989727
methyl 5-amino-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoate
CID 114516560
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 5-amino-2-[[3-(cyclopropylamino)-3-oxopropyl]amino]benzoate
CID 79395347
methyl 5-amino-2-(2-carbamoyloxyethylamino)benzoate
CID 83203952
methyl 5-amino-2-[(5-ethylthiophen-2-yl)methylamino]benzoate
CID 106014379
methyl 5-methyl-2-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655467
methyl 5-amino-2-(2-methylbutan-2-ylamino)benzoate
CID 61312271
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(thian-4-ylmethylamino)benzoate?
The IUPAC name of methyl 5-amino-2-(thian-4-ylmethylamino)benzoate (CID 113488192) is methyl 5-amino-2-(thian-4-ylmethylamino)benzoate.
What is the SMILES notation for methyl 5-amino-2-(thian-4-ylmethylamino)benzoate?
The canonical SMILES for methyl 5-amino-2-(thian-4-ylmethylamino)benzoate is COC(=O)c1cc(N)ccc1NCC1CCSCC1.
What is the InChIKey of methyl 5-amino-2-(thian-4-ylmethylamino)benzoate?
The InChIKey is CYCZZGQOHGVFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-18-14(17)12-8-11(15)2-3-13(12)16-9-10-4-6-19-7-5-10/h2-3,8,10,16H,4-7,9,15H2,1H3.
What are the key properties of methyl 5-amino-2-(thian-4-ylmethylamino)benzoate?
methyl 5-amino-2-(thian-4-ylmethylamino)benzoate has a molecular weight of 280.39 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(thian-4-ylmethylamino)benzoate is sourced from PubChem (CID 113488192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).