3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide

C22H18FN3O3S — CID 46565169

IUPAC3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H18FN3O3S/c23-15-9-7-14(8-10-15)20(18-6-3-13-30-18)24-19(27)11-12-26-22(29)17-5-2-1-4-16(17)21(28)25-26/h1-10,13,20H,11-12H2,(H,24,27)(H,25,28)
InChIKeySCUQZEAVIYCMEQ-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.19
Rot. Bonds6

About 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide

3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide (PubChem CID 46565169) has the molecular formula C22H18FN3O3S and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide.

Molecular Properties

Compound Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
PubChem CID46565169
Molecular FormulaC22H18FN3O3S
Molecular Weight423.47 g/mol
Exact Mass423.11
IUPAC Name3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
SMILESO=C(CCn1[nH]c(=O)c2ccccc2c1=O)NC(c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H18FN3O3S/c23-15-9-7-14(8-10-15)20(18-6-3-13-30-18)24-19(27)11-12-26-22(29)17-5-2-1-4-16(17)21(28)25-26/h1-10,13,20H,11-12H2,(H,24,27)(H,25,28)
InChIKeySCUQZEAVIYCMEQ-UHFFFAOYSA-N
XLogP3.19
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 27844708
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 32753667
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1H-indol-3-yl)propanamide
CID 17494432
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-4-(methylamino)butanamide
CID 61258454
N-(3,5-difluorophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 24530023
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 17437467
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879286
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784
N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40820713
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(furan-2-yl)propanamide
CID 25398079
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
3-(2-methyl-4-oxoquinazolin-3-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]propanamide
CID 37126887

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
The IUPAC name of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide (CID 46565169) is 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide.
What is the SMILES notation for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
The canonical SMILES for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide is O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NC(c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
The InChIKey is SCUQZEAVIYCMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3S/c23-15-9-7-14(8-10-15)20(18-6-3-13-30-18)24-19(27)11-12-26-22(29)17-5-2-1-4-16(17)21(28)25-26/h1-10,13,20H,11-12H2,(H,24,27)(H,25,28).
What are the key properties of 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide?
3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide has a molecular weight of 423.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide is sourced from PubChem (CID 46565169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).