N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

C22H18ClN3O2S — CID 55751214

IUPACN-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)NC(c2ccc(Cl)cc2)c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C22H18ClN3O2S/c1-26-22(28)17-6-3-2-5-16(17)18(25-26)13-20(27)24-21(19-7-4-12-29-19)14-8-10-15(23)11-9-14/h2-12,21H,13H2,1H3,(H,24,27)
InChIKeyMMKUKHLOHGEADI-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.10
Rot. Bonds5

About N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 55751214) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
PubChem CID55751214
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC NameN-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCn1nc(CC(=O)NC(c2ccc(Cl)cc2)c2cccs2)c2ccccc2c1=O
InChIInChI=1S/C22H18ClN3O2S/c1-26-22(28)17-6-3-2-5-16(17)18(25-26)13-20(27)24-21(19-7-4-12-29-19)14-8-10-15(23)11-9-14/h2-12,21H,13H2,1H3,(H,24,27)
InChIKeyMMKUKHLOHGEADI-UHFFFAOYSA-N
XLogP4.10
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-difluorophenyl)-N-methyl-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]acetamide
CID 55501858
N-[(S)-(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 124606726
4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid
CID 120546558
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9301808
4-amino-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]butanamide
CID 119296390
N-[4-chloro-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]propanamide
CID 55799265
(2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid
CID 120615453
2-(3-methyl-4-oxophthalazin-1-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 9205666
N-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17308356
ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate
CID 51954482
2-(3-methyl-4-oxophthalazin-1-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]acetamide
CID 35234780
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43050711

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (CID 55751214) is N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is Cn1nc(CC(=O)NC(c2ccc(Cl)cc2)c2cccs2)c2ccccc2c1=O.
What is the InChIKey of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is MMKUKHLOHGEADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-26-22(28)17-6-3-2-5-16(17)18(25-26)13-20(27)24-21(19-7-4-12-29-19)14-8-10-15(23)11-9-14/h2-12,21H,13H2,1H3,(H,24,27).
What are the key properties of N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 423.93 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 55751214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).