4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide

C19H18BrFN2O2S — CID 55433318

IUPAC4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C19H18BrFN2O2S/c20-13-3-1-12(2-4-13)19(25)22-9-7-18(24)23-16-8-10-26-17-6-5-14(21)11-15(16)17/h1-6,11,16H,7-10H2,(H,22,25)(H,23,24)
InChIKeyLJELTJRVJWQDPI-UHFFFAOYSA-N
MW437.33 g/mol
LogP4.06
Rot. Bonds5

About 4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide

4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide (PubChem CID 55433318) has the molecular formula C19H18BrFN2O2S and a molecular weight of 437.33 g/mol. Its IUPAC name is 4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
PubChem CID55433318
Molecular FormulaC19H18BrFN2O2S
Molecular Weight437.33 g/mol
Exact Mass436.03
IUPAC Name4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C19H18BrFN2O2S/c20-13-3-1-12(2-4-13)19(25)22-9-7-18(24)23-16-8-10-26-17-6-5-14(21)11-15(16)17/h1-6,11,16H,7-10H2,(H,22,25)(H,23,24)
InChIKeyLJELTJRVJWQDPI-UHFFFAOYSA-N
XLogP4.06
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17417612
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide
CID 54924628
4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
4-ethoxy-N-[2-[[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-oxoethyl]benzamide
CID 26958948
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-phenylpropanamide
CID 26468672
4-bromo-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 60697768
4-ethoxy-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 56684412
3-(4-chlorophenyl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]propanamide
CID 51886155
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 51247447
N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17394546
4-bromo-N-[3-(cyclooctylamino)-3-oxopropyl]benzamide
CID 24635141
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide (CID 55433318) is 4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide is O=C(CCNC(=O)c1ccc(Br)cc1)NC1CCSc2ccc(F)cc21.
What is the InChIKey of 4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide?
The InChIKey is LJELTJRVJWQDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN2O2S/c20-13-3-1-12(2-4-13)19(25)22-9-7-18(24)23-16-8-10-26-17-6-5-14(21)11-15(16)17/h1-6,11,16H,7-10H2,(H,22,25)(H,23,24).
What are the key properties of 4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide has a molecular weight of 437.33 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55433318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).