N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide

C20H17ClN2O3S — CID 43034323

IUPACN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)NC1CCSc2ccc(Cl)cc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17ClN2O3S/c1-11(23-19(25)13-4-2-3-5-14(13)20(23)26)18(24)22-16-8-9-27-17-7-6-12(21)10-15(16)17/h2-7,10-11,16H,8-9H2,1H3,(H,22,24)
InChIKeyDCAKYLAKHBSUET-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.68
Rot. Bonds3

About N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide

N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 43034323) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID43034323
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC NameN-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)NC1CCSc2ccc(Cl)cc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17ClN2O3S/c1-11(23-19(25)13-4-2-3-5-14(13)20(23)26)18(24)22-16-8-9-27-17-7-6-12(21)10-15(16)17/h2-7,10-11,16H,8-9H2,1H3,(H,22,24)
InChIKeyDCAKYLAKHBSUET-UHFFFAOYSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-pyrazol-1-ylpropanamide
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(2R)-N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 37001648
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CID 119696424
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
2-amino-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-phenylpropanamide
CID 119275002
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-N-propan-2-ylpropanamide
CID 115575495
N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2916493
6-chloro-N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 113457741
(2R)-N-carbamoyl-2-[[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]amino]propanamide
CID 32511223
(2R)-N-(5-chloro-2-hydroxyphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 935641
(2S)-N-(5-chloro-2-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 43034323) is N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)NC1CCSc2ccc(Cl)cc21)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is DCAKYLAKHBSUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-11(23-19(25)13-4-2-3-5-14(13)20(23)26)18(24)22-16-8-9-27-17-7-6-12(21)10-15(16)17/h2-7,10-11,16H,8-9H2,1H3,(H,22,24).
What are the key properties of N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide?
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 400.89 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 43034323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).