(1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone

C17H21NO4S — CID 127781318

IUPAC(1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone
SMILESCOc1cccc(C2=CCN(C(=O)C3CCS(=O)(=O)CC3)C2)c1
InChIInChI=1S/C17H21NO4S/c1-22-16-4-2-3-14(11-16)15-5-8-18(12-15)17(19)13-6-9-23(20,21)10-7-13/h2-5,11,13H,6-10,12H2,1H3
InChIKeyKHUPNXAQWHKTOD-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.75
Rot. Bonds3

About (1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone

(1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone (PubChem CID 127781318) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone
PubChem CID127781318
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name(1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone
SMILESCOc1cccc(C2=CCN(C(=O)C3CCS(=O)(=O)CC3)C2)c1
InChIInChI=1S/C17H21NO4S/c1-22-16-4-2-3-14(11-16)15-5-8-18(12-15)17(19)13-6-9-23(20,21)10-7-13/h2-5,11,13H,6-10,12H2,1H3
InChIKeyKHUPNXAQWHKTOD-UHFFFAOYSA-N
XLogP1.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-2-oxoacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 166277084
(4-chloro-1-ethylpyrrol-2-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone
CID 166254361
cyclopropyl-[4-(3-methoxyphenyl)piperidin-1-yl]methanone
CID 51003388
[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 136534015
cyclopropyl-[4-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 99963492
1-(1,1-dioxothian-4-yl)-3-[3-(3-methoxyphenyl)phenyl]-1-methylurea
CID 118793325
3-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 101387033
1-[4-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]piperidin-1-yl]ethanone
CID 56813543
cyclopentyl-[(3R)-3-[3-(3-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]methanone
CID 95819187
2-[4-(3-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-N-phenylacetamide
CID 71935444
[3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 110249997
cyclopropyl-(3-methoxyphenyl)methanone
CID 12634433

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone (CID 127781318) is (1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone is COc1cccc(C2=CCN(C(=O)C3CCS(=O)(=O)CC3)C2)c1.
What is the InChIKey of (1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone?
The InChIKey is KHUPNXAQWHKTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-22-16-4-2-3-14(11-16)15-5-8-18(12-15)17(19)13-6-9-23(20,21)10-7-13/h2-5,11,13H,6-10,12H2,1H3.
What are the key properties of (1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone?
(1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone has a molecular weight of 335.43 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]methanone is sourced from PubChem (CID 127781318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).