3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid

C16H17NO4S — CID 120528332

IUPAC3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid
SMILESCOCc1ccsc1C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H17NO4S/c1-21-10-12-8-9-22-15(12)16(20)17-13-5-2-11(3-6-13)4-7-14(18)19/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyBYIOIRBBISLWOO-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.16
Rot. Bonds7

About 3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid

3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid (PubChem CID 120528332) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid
PubChem CID120528332
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid
SMILESCOCc1ccsc1C(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C16H17NO4S/c1-21-10-12-8-9-22-15(12)16(20)17-13-5-2-11(3-6-13)4-7-14(18)19/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyBYIOIRBBISLWOO-UHFFFAOYSA-N
XLogP3.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(bromomethyl)phenyl]-3-ethylthiophene-2-carboxamide
CID 114310919
2-[2-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]ethylsulfanyl]acetic acid
CID 120526415
2-[[3-(methoxymethyl)thiophene-2-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 120540500
N-[4-(diethylamino)phenyl]-3-ethylthiophene-2-carboxamide
CID 60564330
3-[2-(4-methylanilino)-2-oxoethyl]-N-(4-methylphenyl)thiophene-2-carboxamide
CID 20735470
3-[4-[(2-methylfuran-3-carbonyl)amino]phenyl]propanoic acid
CID 29261712
N-(cyclopentylmethyl)-3-(methoxymethyl)thiophene-2-carboxamide
CID 75448549
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
3-[4-(3-methoxypropyl)phenyl]propanoic acid
CID 58454931
2-[2-methoxyethyl-[3-(methoxymethyl)thiophene-2-carbonyl]amino]acetic acid
CID 120516155
3-[4-[(4-methoxy-3-methylbutanoyl)amino]phenyl]propanoic acid
CID 115339392

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid (CID 120528332) is 3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid is COCc1ccsc1C(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is BYIOIRBBISLWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-21-10-12-8-9-22-15(12)16(20)17-13-5-2-11(3-6-13)4-7-14(18)19/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid?
3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120528332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).