[1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone

C16H21NO3S — CID 23331800

IUPAC[1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone
SMILESCOC(OC)C(C)n1c(C)cc(C(=O)c2cccs2)c1C
InChIInChI=1S/C16H21NO3S/c1-10-9-13(15(18)14-7-6-8-21-14)11(2)17(10)12(3)16(19-4)20-5/h6-9,12,16H,1-5H3
InChIKeyCGMKYSOCDYDXEE-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.58
Rot. Bonds6

About [1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone

[1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone (PubChem CID 23331800) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is [1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone
PubChem CID23331800
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name[1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone
SMILESCOC(OC)C(C)n1c(C)cc(C(=O)c2cccs2)c1C
InChIInChI=1S/C16H21NO3S/c1-10-9-13(15(18)14-7-6-8-21-14)11(2)17(10)12(3)16(19-4)20-5/h6-9,12,16H,1-5H3
InChIKeyCGMKYSOCDYDXEE-UHFFFAOYSA-N
XLogP3.58
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2-methylthiophen-3-yl)-thiophen-2-ylmethanone
CID 102830577
(4-methoxy-2,3-dimethylphenyl)-thiophen-2-ylmethanone
CID 57091683
2-chloro-1-[2,5-dimethyl-1-(1-thiophen-2-ylethyl)pyrrol-3-yl]ethanone
CID 43534625
(2-ethoxy-5-propan-2-ylphenyl)-thiophen-2-ylmethanone
CID 82054009
(5-ethyl-2-methoxyphenyl)-thiophen-2-ylmethanone
CID 58753986
[3-(thiophene-2-carbonyl)naphthalen-2-yl]-thiophen-2-ylmethanone
CID 5082064
(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethanone
CID 13404184
1-[2,5-dimethoxy-4-(thiophene-2-carbonyl)phenyl]propan-2-ylcarbamic acid
CID 143432123
[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate
CID 23331771
ethyl 3-methyl-4-(thiophene-2-carbonyl)-1H-pyrrole-2-carboxylate
CID 102534196
(5-methyl-2-propoxyphenyl)-thiophen-2-ylmethanone
CID 82051969
[5-(thiophene-2-carbonyl)thieno[3,2-b]thiophen-2-yl]-thiophen-2-ylmethanone
CID 102424317

Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone (CID 23331800) is [1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone is COC(OC)C(C)n1c(C)cc(C(=O)c2cccs2)c1C.
What is the InChIKey of [1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone?
The InChIKey is CGMKYSOCDYDXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-10-9-13(15(18)14-7-6-8-21-14)11(2)17(10)12(3)16(19-4)20-5/h6-9,12,16H,1-5H3.
What are the key properties of [1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone?
[1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone has a molecular weight of 307.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dimethoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 23331800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).