1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone

C21H21NO3S2 — CID 102298166

IUPAC1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone
SMILESCC(=O)C1=CC2=C(C1c1ccsc1)N(S(=O)(=O)c1ccc(C)cc1)CCC2
InChIInChI=1S/C21H21NO3S2/c1-14-5-7-18(8-6-14)27(24,25)22-10-3-4-16-12-19(15(2)23)20(21(16)22)17-9-11-26-13-17/h5-9,11-13,20H,3-4,10H2,1-2H3
InChIKeyCOTWRVKSKSSLNW-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.41
Rot. Bonds4

About 1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone

1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone (PubChem CID 102298166) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone
PubChem CID102298166
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC Name1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone
SMILESCC(=O)C1=CC2=C(C1c1ccsc1)N(S(=O)(=O)c1ccc(C)cc1)CCC2
InChIInChI=1S/C21H21NO3S2/c1-14-5-7-18(8-6-14)27(24,25)22-10-3-4-16-12-19(15(2)23)20(21(16)22)17-9-11-26-13-17/h5-9,11-13,20H,3-4,10H2,1-2H3
InChIKeyCOTWRVKSKSSLNW-UHFFFAOYSA-N
XLogP4.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone with MolForge

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Related Compounds

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(2S)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
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(2S)-1-(4-methylphenyl)sulfonyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
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1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)azepan-2-one
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(3R,3aS,4S,7aS)-4-chloro-1-(4-methylphenyl)sulfonyl-3-thiophen-3-yl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 139048948
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
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ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-ylidene]acetate
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2-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydroazepin-7-yl]prop-2-enoic acid
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1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
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1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone (CID 102298166) is 1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone is CC(=O)C1=CC2=C(C1c1ccsc1)N(S(=O)(=O)c1ccc(C)cc1)CCC2.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone?
The InChIKey is COTWRVKSKSSLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-14-5-7-18(8-6-14)27(24,25)22-10-3-4-16-12-19(15(2)23)20(21(16)22)17-9-11-26-13-17/h5-9,11-13,20H,3-4,10H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone?
1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone has a molecular weight of 399.54 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonyl-7-thiophen-3-yl-2,3,4,7-tetrahydrocyclopenta[b]pyridin-6-yl]ethanone is sourced from PubChem (CID 102298166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).