5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate

C20H17N2O4S- — CID 8860888

IUPAC5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate
SMILESC/C(=N/NC(=O)[C@H](C)Oc1ccc2ccccc2c1)c1ccc(C(=O)[O-])s1
InChIInChI=1S/C20H18N2O4S/c1-12(17-9-10-18(27-17)20(24)25)21-22-19(23)13(2)26-16-8-7-14-5-3-4-6-15(14)11-16/h3-11,13H,1-2H3,(H,22,23)(H,24,25)/p-1/b21-12-/t13-/m0/s1
InChIKeyLJZGHUUVVRSUKP-KUARTLJMSA-M
MW381.43 g/mol
LogP2.57
Rot. Bonds6

About 5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate

5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate (PubChem CID 8860888) has the molecular formula C20H17N2O4S- and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate
PubChem CID8860888
Molecular FormulaC20H17N2O4S-
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate
SMILESC/C(=N/NC(=O)[C@H](C)Oc1ccc2ccccc2c1)c1ccc(C(=O)[O-])s1
InChIInChI=1S/C20H18N2O4S/c1-12(17-9-10-18(27-17)20(24)25)21-22-19(23)13(2)26-16-8-7-14-5-3-4-6-15(14)11-16/h3-11,13H,1-2H3,(H,22,23)(H,24,25)/p-1/b21-12-/t13-/m0/s1
InChIKeyLJZGHUUVVRSUKP-KUARTLJMSA-M
XLogP2.57
TPSA90.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-2-naphthalen-2-yloxypropanamide
CID 135794374
(2R)-N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2-naphthalen-2-yloxypropanamide
CID 8757489
(2R)-2-naphthalen-2-yloxy-N-[(E)-1-(3-nitrophenyl)ethylideneamino]propanamide
CID 8757437
N-(ethylideneamino)-2-naphthalen-2-yloxypropanamide
CID 4633830
N-[(E)-heptan-3-ylideneamino]-2-naphthalen-2-yloxypropanamide
CID 54784974
(2R)-N-methyl-2-naphthalen-2-yloxypropanamide
CID 42561231
(2S)-N-cyclopropyl-2-naphthalen-2-yloxypropanamide
CID 42561249
N-[(5-methylthiophen-2-yl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4939947
(2R)-2-(2-fluorophenoxy)-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]propanamide
CID 9151683
2-[4-[(Z)-[[(2R)-2-naphthalen-2-yloxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 7167427
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 135472410
(2R)-2-naphthalen-2-yloxy-N'-propanoylpropanehydrazide
CID 8757548

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate?
The IUPAC name of 5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate (CID 8860888) is 5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate.
What is the SMILES notation for 5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate?
The canonical SMILES for 5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate is C/C(=N/NC(=O)[C@H](C)Oc1ccc2ccccc2c1)c1ccc(C(=O)[O-])s1.
What is the InChIKey of 5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate?
The InChIKey is LJZGHUUVVRSUKP-KUARTLJMSA-M. The full InChI is InChI=1S/C20H18N2O4S/c1-12(17-9-10-18(27-17)20(24)25)21-22-19(23)13(2)26-16-8-7-14-5-3-4-6-15(14)11-16/h3-11,13H,1-2H3,(H,22,23)(H,24,25)/p-1/b21-12-/t13-/m0/s1.
What are the key properties of 5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate?
5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-C-methyl-N-[[(2S)-2-naphthalen-2-yloxypropanoyl]amino]carbonimidoyl]thiophene-2-carboxylate is sourced from PubChem (CID 8860888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).