6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C18H21N3O4S — CID 70596189

IUPAC6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N(c1ccccc1)C1C(=O)N2C(C(=O)O)=C(SCCCN)CC12
InChIInChI=1S/C18H21N3O4S/c1-11(22)20(12-6-3-2-4-7-12)15-13-10-14(26-9-5-8-19)16(18(24)25)21(13)17(15)23/h2-4,6-7,13,15H,5,8-10,19H2,1H3,(H,24,25)
InChIKeyFWFWVJMTPQBSTC-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.40
Rot. Bonds7

About 6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70596189) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70596189
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)N(c1ccccc1)C1C(=O)N2C(C(=O)O)=C(SCCCN)CC12
InChIInChI=1S/C18H21N3O4S/c1-11(22)20(12-6-3-2-4-7-12)15-13-10-14(26-9-5-8-19)16(18(24)25)21(13)17(15)23/h2-4,6-7,13,15H,5,8-10,19H2,1H3,(H,24,25)
InChIKeyFWFWVJMTPQBSTC-UHFFFAOYSA-N
XLogP1.40
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

6-(N-acetylanilino)-3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70594589
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
(5R,6S)-3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344801
3-(2-aminoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13344800
3-(2-aminoethylsulfanyl)-6-(hydroxymethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15573329
(5R,6R)-3-(2-aminoethylsulfanyl)-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13206760
(5R,6R)-6-ethyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14782597
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(1-methylpyridin-1-ium-2-yl)amino]ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 134913843
(5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601805
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
3-[2-(2,6-dimethylpyridin-1-ium-1-yl)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70433166
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964

Frequently Asked Questions

What is the IUPAC name of 6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70596189) is 6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)N(c1ccccc1)C1C(=O)N2C(C(=O)O)=C(SCCCN)CC12.
What is the InChIKey of 6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FWFWVJMTPQBSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-11(22)20(12-6-3-2-4-7-12)15-13-10-14(26-9-5-8-19)16(18(24)25)21(13)17(15)23/h2-4,6-7,13,15H,5,8-10,19H2,1H3,(H,24,25).
What are the key properties of 6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(N-acetylanilino)-3-(3-aminopropylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70596189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).