ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate

C17H15N5O4S — CID 135753584

IUPACethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1c(O)[nH]c(=S)[nH]c1=O)N/C=C(/C#N)c1ccccn1
InChIInChI=1S/C17H15N5O4S/c1-2-26-16(25)13(7-11-14(23)21-17(27)22-15(11)24)20-9-10(8-18)12-5-3-4-6-19-12/h3-7,9,20H,2H2,1H3,(H3,21,22,23,24,27)/b10-9-,13-7-
InChIKeyNKUZLZASHPRBBI-OWJONZBZSA-N
MW385.41 g/mol
LogP1.59
Rot. Bonds6

About ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate

ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate (PubChem CID 135753584) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate
PubChem CID135753584
Molecular FormulaC17H15N5O4S
Molecular Weight385.41 g/mol
Exact Mass385.08
IUPAC Nameethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1c(O)[nH]c(=S)[nH]c1=O)N/C=C(/C#N)c1ccccn1
InChIInChI=1S/C17H15N5O4S/c1-2-26-16(25)13(7-11-14(23)21-17(27)22-15(11)24)20-9-10(8-18)12-5-3-4-6-19-12/h3-7,9,20H,2H2,1H3,(H3,21,22,23,24,27)/b10-9-,13-7-
InChIKeyNKUZLZASHPRBBI-OWJONZBZSA-N
XLogP1.59
TPSA143.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(4-fluoroanilino)prop-2-enoate
CID 23244732
ethyl 5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92534718
ethyl (E)-3-[[(E)-1-anilino-3-methoxy-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 10861504
ethyl (Z)-3-[[(Z)-1-(4-fluoroanilino)-3-methoxy-3-oxoprop-1-en-2-yl]amino]-2-pyridin-2-ylprop-2-enoate
CID 101123648
2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 3473649
ethyl pyridine-2-carboxylate
CID 17307
[(Z)-2-[[(Z)-3-ethoxy-3-oxo-2-pyridin-2-ylprop-1-enyl]amino]-3-methoxy-3-oxoprop-1-enyl] 4-chlorobenzoate
CID 15525692
2-[4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946812
2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]phenoxy]-N-ethylacetamide
CID 60620136
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
(E)-3-hydroxy-2-pyridin-2-ylprop-2-enenitrile
CID 136664514
ethyl (Z)-2-cyano-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]prop-2-enoate
CID 177466132

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate (CID 135753584) is ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate is CCOC(=O)/C(=C/c1c(O)[nH]c(=S)[nH]c1=O)N/C=C(/C#N)c1ccccn1.
What is the InChIKey of ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate?
The InChIKey is NKUZLZASHPRBBI-OWJONZBZSA-N. The full InChI is InChI=1S/C17H15N5O4S/c1-2-26-16(25)13(7-11-14(23)21-17(27)22-15(11)24)20-9-10(8-18)12-5-3-4-6-19-12/h3-7,9,20H,2H2,1H3,(H3,21,22,23,24,27)/b10-9-,13-7-.
What are the key properties of ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate?
ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate has a molecular weight of 385.41 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[[(E)-2-cyano-2-pyridin-2-ylethenyl]amino]-3-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)prop-2-enoate is sourced from PubChem (CID 135753584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).