4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide

C16H15FN2O2S — CID 25402071

IUPAC4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)N[C@H]2CCSc3c(F)cccc32)c1
InChIInChI=1S/C16H15FN2O2S/c1-9(20)10-7-14(18-8-10)16(21)19-13-5-6-22-15-11(13)3-2-4-12(15)17/h2-4,7-8,13,18H,5-6H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyVZVIMYVLPFCAEK-ZDUSSCGKSA-N
MW318.37 g/mol
LogP3.32
Rot. Bonds3

About 4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide

4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 25402071) has the molecular formula C16H15FN2O2S and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID25402071
Molecular FormulaC16H15FN2O2S
Molecular Weight318.37 g/mol
Exact Mass318.08
IUPAC Name4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)N[C@H]2CCSc3c(F)cccc32)c1
InChIInChI=1S/C16H15FN2O2S/c1-9(20)10-7-14(18-8-10)16(21)19-13-5-6-22-15-11(13)3-2-4-12(15)17/h2-4,7-8,13,18H,5-6H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyVZVIMYVLPFCAEK-ZDUSSCGKSA-N
XLogP3.32
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide
CID 24616454
4-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17478139
2-fluoro-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 42921932
4-cyano-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26006701
4-(diethylamino)-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25393472
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylsulfamoyl)benzamide
CID 55462599
N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitrobenzamide
CID 25401649
4-(dimethylsulfamoyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26007631
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014064
3-(diethylsulfamoyl)-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 17477542
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-naphthalen-1-ylacetamide
CID 25401650
N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]-3-oxopropyl]benzamide
CID 17394546

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide (CID 25402071) is 4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)N[C@H]2CCSc3c(F)cccc32)c1.
What is the InChIKey of 4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is VZVIMYVLPFCAEK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H15FN2O2S/c1-9(20)10-7-14(18-8-10)16(21)19-13-5-6-22-15-11(13)3-2-4-12(15)17/h2-4,7-8,13,18H,5-6H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of 4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide?
4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 25402071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).