3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid

C16H17NO4S2 — CID 119240995

IUPAC3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCOc1ccsc1C(=O)Nc1cccc(CSCCC(=O)O)c1
InChIInChI=1S/C16H17NO4S2/c1-21-13-5-8-23-15(13)16(20)17-12-4-2-3-11(9-12)10-22-7-6-14(18)19/h2-5,8-9H,6-7,10H2,1H3,(H,17,20)(H,18,19)
InChIKeySCVJWCDZCUXYIX-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.72
Rot. Bonds8

About 3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119240995) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119240995
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Name3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCOc1ccsc1C(=O)Nc1cccc(CSCCC(=O)O)c1
InChIInChI=1S/C16H17NO4S2/c1-21-13-5-8-23-15(13)16(20)17-12-4-2-3-11(9-12)10-22-7-6-14(18)19/h2-5,8-9H,6-7,10H2,1H3,(H,17,20)(H,18,19)
InChIKeySCVJWCDZCUXYIX-UHFFFAOYSA-N
XLogP3.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241227
3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 120526334
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007
3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241310
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241277
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241186
3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241060
3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 120687609

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid (CID 119240995) is 3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid is COc1ccsc1C(=O)Nc1cccc(CSCCC(=O)O)c1.
What is the InChIKey of 3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is SCVJWCDZCUXYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-21-13-5-8-23-15(13)16(20)17-12-4-2-3-11(9-12)10-22-7-6-14(18)19/h2-5,8-9H,6-7,10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 351.45 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119240995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).