2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide

C19H16FN3O3S — CID 26008038

IUPAC2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N[C@H]1CCSc2c(F)cccc21
InChIInChI=1S/C19H16FN3O3S/c20-14-7-3-6-13-15(8-9-27-17(13)14)21-16(24)10-23-19(26)12-5-2-1-4-11(12)18(25)22-23/h1-7,15H,8-10H2,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyCMIOEEVIKQKNBZ-HNNXBMFYSA-N
MW385.42 g/mol
LogP2.18
Rot. Bonds3

About 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide

2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide (PubChem CID 26008038) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
PubChem CID26008038
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N[C@H]1CCSc2c(F)cccc21
InChIInChI=1S/C19H16FN3O3S/c20-14-7-3-6-13-15(8-9-27-17(13)14)21-16(24)10-23-19(26)12-5-2-1-4-11(12)18(25)22-23/h1-7,15H,8-10H2,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyCMIOEEVIKQKNBZ-HNNXBMFYSA-N
XLogP2.18
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-naphthalen-1-ylacetamide
CID 25401650
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N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135570315
4-(1,3-dioxoisoindol-2-yl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]butanamide
CID 25417435
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-pyrrolidin-2-ylacetamide;hydrochloride
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2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
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N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17394546
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 17493658
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 110924350
4-amino-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybutanamide
CID 120588965
3-cyclopentylsulfonyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
The IUPAC name of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide (CID 26008038) is 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide.
What is the SMILES notation for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
The canonical SMILES for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N[C@H]1CCSc2c(F)cccc21.
What is the InChIKey of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
The InChIKey is CMIOEEVIKQKNBZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c20-14-7-3-6-13-15(8-9-27-17(13)14)21-16(24)10-23-19(26)12-5-2-1-4-11(12)18(25)22-23/h1-7,15H,8-10H2,(H,21,24)(H,22,25)/t15-/m0/s1.
What are the key properties of 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide has a molecular weight of 385.42 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxo-3H-phthalazin-2-yl)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide is sourced from PubChem (CID 26008038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).