1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea

C17H14N4O2S — CID 121049062

IUPAC1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea
SMILESC#CCn1nc(CNC(=O)Nc2cccs2)c2ccccc2c1=O
InChIInChI=1S/C17H14N4O2S/c1-2-9-21-16(22)13-7-4-3-6-12(13)14(20-21)11-18-17(23)19-15-8-5-10-24-15/h1,3-8,10H,9,11H2,(H2,18,19,23)
InChIKeyZNWOYMPRNRCIEU-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.41
Rot. Bonds4

About 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea

1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea (PubChem CID 121049062) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea
PubChem CID121049062
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea
SMILESC#CCn1nc(CNC(=O)Nc2cccs2)c2ccccc2c1=O
InChIInChI=1S/C17H14N4O2S/c1-2-9-21-16(22)13-7-4-3-6-12(13)14(20-21)11-18-17(23)19-15-8-5-10-24-15/h1,3-8,10H,9,11H2,(H2,18,19,23)
InChIKeyZNWOYMPRNRCIEU-UHFFFAOYSA-N
XLogP2.41
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121048770
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 121049064
1-(4-ethoxyphenyl)-3-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]urea
CID 121049060
tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
CID 121049046
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-4-pyrrol-1-ylbenzamide
CID 121048778
1-(4-chlorophenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]cyclopentane-1-carboxamide
CID 121048955
3-methoxy-1-methyl-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]pyrazole-4-carboxamide
CID 121049002
2-(3,4-dimethoxyphenyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]acetamide
CID 121048942
N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 121049017
2-chloro-4-fluoro-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048991
4-(imidazol-1-ylmethyl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]benzamide
CID 121048797
(E)-3-(1,3-benzodioxol-5-yl)-N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]prop-2-enamide
CID 121048921

Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea (CID 121049062) is 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea is C#CCn1nc(CNC(=O)Nc2cccs2)c2ccccc2c1=O.
What is the InChIKey of 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea?
The InChIKey is ZNWOYMPRNRCIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-2-9-21-16(22)13-7-4-3-6-12(13)14(20-21)11-18-17(23)19-15-8-5-10-24-15/h1,3-8,10H,9,11H2,(H2,18,19,23).
What are the key properties of 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea?
1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea has a molecular weight of 338.39 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]-3-thiophen-2-ylurea is sourced from PubChem (CID 121049062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).