4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide

C16H16N2O2S — CID 24616454

IUPAC4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NC2CCSc3ccccc32)c1
InChIInChI=1S/C16H16N2O2S/c1-10(19)11-8-14(17-9-11)16(20)18-13-6-7-21-15-5-3-2-4-12(13)15/h2-5,8-9,13,17H,6-7H2,1H3,(H,18,20)
InChIKeyIPTHPGXJQYYRLQ-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.18
Rot. Bonds3

About 4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide

4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide (PubChem CID 24616454) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide
PubChem CID24616454
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)NC2CCSc3ccccc32)c1
InChIInChI=1S/C16H16N2O2S/c1-10(19)11-8-14(17-9-11)16(20)18-13-6-7-21-15-5-3-2-4-12(13)15/h2-5,8-9,13,17H,6-7H2,1H3,(H,18,20)
InChIKeyIPTHPGXJQYYRLQ-UHFFFAOYSA-N
XLogP3.18
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1H-pyrrole-2-carboxamide
CID 25402071
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 24503448
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
CID 43697769
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide
CID 25324948
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-iodobenzamide
CID 51173241
N-(3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-1H-pyridine-3-carboxamide
CID 103336899
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 8893170
1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 126841053
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-fluoropyridine-4-carboxamide
CID 61292904
5-acetamido-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]thiophene-2-carboxamide
CID 41415902
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide
CID 9118142

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide (CID 24616454) is 4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)NC2CCSc3ccccc32)c1.
What is the InChIKey of 4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is IPTHPGXJQYYRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-10(19)11-8-14(17-9-11)16(20)18-13-6-7-21-15-5-3-2-4-12(13)15/h2-5,8-9,13,17H,6-7H2,1H3,(H,18,20).
What are the key properties of 4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide?
4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 24616454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).