(4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone

C11H15FN2O3S — CID 146124593

IUPAC(4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)c[nH]2)CCS(=O)(=O)C1
InChIInChI=1S/C11H15FN2O3S/c1-8-6-14(2-3-18(16,17)7-8)11(15)10-4-9(12)5-13-10/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyDBDUOBXVWHEFLT-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.66
Rot. Bonds1

About (4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone

(4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 146124593) has the molecular formula C11H15FN2O3S and a molecular weight of 274.32 g/mol. Its IUPAC name is (4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID146124593
Molecular FormulaC11H15FN2O3S
Molecular Weight274.32 g/mol
Exact Mass274.08
IUPAC Name(4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCC1CN(C(=O)c2cc(F)c[nH]2)CCS(=O)(=O)C1
InChIInChI=1S/C11H15FN2O3S/c1-8-6-14(2-3-18(16,17)7-8)11(15)10-4-9(12)5-13-10/h4-5,8,13H,2-3,6-7H2,1H3
InChIKeyDBDUOBXVWHEFLT-UHFFFAOYSA-N
XLogP0.66
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone with MolForge

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Related Compounds

(4-amino-1H-pyrrol-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882270
(5-chloro-2-pyridinyl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 146091161
N-(4-chloro-3,5-dimethylphenyl)-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 122139878
(4-amino-1H-pyrrol-2-yl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63604483
(6R)-N-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 129347377
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrrole-2-carboxylic acid
CID 102882974
(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 129402017
(4-chloro-1H-pyrrol-2-yl)-(3-methylpiperazin-1-yl)methanone
CID 65417892
4-fluoro-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 130678031
(4-amino-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 43641928
4-[2-(3,4-difluorophenyl)ethyl]-6-methyl-1,4-thiazepane 1,1-dioxide
CID 146128990
4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 64911099

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 146124593) is (4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is CC1CN(C(=O)c2cc(F)c[nH]2)CCS(=O)(=O)C1.
What is the InChIKey of (4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is DBDUOBXVWHEFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O3S/c1-8-6-14(2-3-18(16,17)7-8)11(15)10-4-9(12)5-13-10/h4-5,8,13H,2-3,6-7H2,1H3.
What are the key properties of (4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone?
(4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 274.32 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-1H-pyrrol-2-yl)-(6-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 146124593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).