ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate

C18H17N3O5S — CID 3489709

IUPACethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)NNC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C18H17N3O5S/c1-2-26-16(24)8-7-15(23)19-18(27)21-20-17(25)13-9-11-5-3-4-6-12(11)10-14(13)22/h3-10,22H,2H2,1H3,(H,20,25)(H2,19,21,23,27)
InChIKeyKPUDYMAQLJIAQT-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.30
Rot. Bonds4

About ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate

ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate (PubChem CID 3489709) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate
PubChem CID3489709
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Nameethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)C=CC(=O)NC(=S)NNC(=O)c1cc2ccccc2cc1O
InChIInChI=1S/C18H17N3O5S/c1-2-26-16(24)8-7-15(23)19-18(27)21-20-17(25)13-9-11-5-3-4-6-12(11)10-14(13)22/h3-10,22H,2H2,1H3,(H,20,25)(H2,19,21,23,27)
InChIKeyKPUDYMAQLJIAQT-UHFFFAOYSA-N
XLogP1.30
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
CID 3489168
ethyl (E)-4-oxo-4-[[(2-phenylmethoxybenzoyl)amino]carbamothioylamino]but-2-enoate
CID 6234490
1-(4-ethylphenyl)-3-[(3-hydroxynaphthalene-2-carbonyl)amino]thiourea
CID 7988148
ethyl (E)-4-[[2-(methylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17354114
ethyl 4-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioylamino]-4-oxobut-2-enoate
CID 4930348
1-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-prop-2-enylthiourea
CID 3964823
ethyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobut-2-enoate
CID 3489166
ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate
CID 98076020
1-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(3-methoxyphenyl)thiourea
CID 8000990
ethyl (E)-4-[[2-(2-hydroxyethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17351299
ethyl 4-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 4941733
ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234960

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate (CID 3489709) is ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate is CCOC(=O)C=CC(=O)NC(=S)NNC(=O)c1cc2ccccc2cc1O.
What is the InChIKey of ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate?
The InChIKey is KPUDYMAQLJIAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-2-26-16(24)8-7-15(23)19-18(27)21-20-17(25)13-9-11-5-3-4-6-12(11)10-14(13)22/h3-10,22H,2H2,1H3,(H,20,25)(H2,19,21,23,27).
What are the key properties of ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate?
ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate has a molecular weight of 387.42 g/mol, XLogP of 1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamothioylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 3489709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).