N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

C14H14N4O5S — CID 135733501

IUPACN-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESCC(=O)/C(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)=C(\C)O
InChIInChI=1S/C14H14N4O5S/c1-6(19)10(7(2)20)24-14-17-11(15)9(13(22)18-14)16-12(21)8-4-3-5-23-8/h3-5,19H,1-2H3,(H,16,21)(H3,15,17,18,22)/b10-6-
InChIKeyUSAYSERNWJKQEF-POHAHGRESA-N
MW350.36 g/mol
LogP1.67
Rot. Bonds5

About N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide

N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (PubChem CID 135733501) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
PubChem CID135733501
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC NameN-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
SMILESCC(=O)/C(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)=C(\C)O
InChIInChI=1S/C14H14N4O5S/c1-6(19)10(7(2)20)24-14-17-11(15)9(13(22)18-14)16-12(21)8-4-3-5-23-8/h3-5,19H,1-2H3,(H,16,21)(H3,15,17,18,22)/b10-6-
InChIKeyUSAYSERNWJKQEF-POHAHGRESA-N
XLogP1.67
TPSA151.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[4-amino-2-(2,4-dioxopentan-3-ylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135478610
N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)furan-2-carboxamide
CID 135516367
N-(4-amino-2-butylsulfanyl-6-oxo-1H-pyrimidin-5-yl)furan-2-carboxamide
CID 135449149
N-[4-amino-6-oxo-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135701152
(2S)-2-[[4-amino-5-(furan-2-carbonylamino)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
CID 135831409
N-[4-amino-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135446521
N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135529335
N-[4-amino-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135480854
benzyl 2-[(4-amino-5-benzamido-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135714780
N-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-4-amino-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507671
N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 135701184
N-[4-amino-2-[(3-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-5-yl]-5-bromofuran-2-carboxamide
CID 136507696

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The IUPAC name of N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide (CID 135733501) is N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is CC(=O)/C(Sc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1)=C(\C)O.
What is the InChIKey of N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
The InChIKey is USAYSERNWJKQEF-POHAHGRESA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-6(19)10(7(2)20)24-14-17-11(15)9(13(22)18-14)16-12(21)8-4-3-5-23-8/h3-5,19H,1-2H3,(H,16,21)(H3,15,17,18,22)/b10-6-.
What are the key properties of N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide?
N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide has a molecular weight of 350.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]furan-2-carboxamide is sourced from PubChem (CID 135733501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).