3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid

C14H17NO3S — CID 124592899

IUPAC3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
SMILESC[C@]1(CNC(=O)c2cccc(C(=O)O)c2)CCCS1
InChIInChI=1S/C14H17NO3S/c1-14(6-3-7-19-14)9-15-12(16)10-4-2-5-11(8-10)13(17)18/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,16)(H,17,18)/t14-/m1/s1
InChIKeyKRMNNFJMEUCCCJ-CQSZACIVSA-N
MW279.36 g/mol
LogP2.40
Rot. Bonds4

About 3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid

3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid (PubChem CID 124592899) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
PubChem CID124592899
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
SMILESC[C@]1(CNC(=O)c2cccc(C(=O)O)c2)CCCS1
InChIInChI=1S/C14H17NO3S/c1-14(6-3-7-19-14)9-15-12(16)10-4-2-5-11(8-10)13(17)18/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,16)(H,17,18)/t14-/m1/s1
InChIKeyKRMNNFJMEUCCCJ-CQSZACIVSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 80743998
3-[(2-methylthiolan-2-yl)methylcarbamoyl]-5-nitrobenzoic acid
CID 120694317
3,5-dihydroxy-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 113347322
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80528467
3-fluoro-4-[(2-methylthiolan-2-yl)methylcarbamoylamino]benzoic acid
CID 80744574
3-[(1-ethylcyclopropyl)methylcarbamoyl]benzoic acid
CID 113352929
2-amino-6-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726810
2-amino-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80725565
6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528541
3-bromo-5-chloro-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 107952902

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid (CID 124592899) is 3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid is C[C@]1(CNC(=O)c2cccc(C(=O)O)c2)CCCS1.
What is the InChIKey of 3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid?
The InChIKey is KRMNNFJMEUCCCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-14(6-3-7-19-14)9-15-12(16)10-4-2-5-11(8-10)13(17)18/h2,4-5,8H,3,6-7,9H2,1H3,(H,15,16)(H,17,18)/t14-/m1/s1.
What are the key properties of 3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid?
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 124592899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).