1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one

C19H23NO3S2 — CID 121192083

IUPAC1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one
SMILESCc1ccsc1CCC(=O)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C19H23NO3S2/c1-15-10-13-24-17(15)7-8-19(21)20-11-9-18(25(22,23)14-12-20)16-5-3-2-4-6-16/h2-6,10,13,18H,7-9,11-12,14H2,1H3
InChIKeyATGIVKUZTVFSNL-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.38
Rot. Bonds4

About 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one

1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one (PubChem CID 121192083) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one
PubChem CID121192083
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Name1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one
SMILESCc1ccsc1CCC(=O)N1CCC(c2ccccc2)S(=O)(=O)CC1
InChIInChI=1S/C19H23NO3S2/c1-15-10-13-24-17(15)7-8-19(21)20-11-9-18(25(22,23)14-12-20)16-5-3-2-4-6-16/h2-6,10,13,18H,7-9,11-12,14H2,1H3
InChIKeyATGIVKUZTVFSNL-UHFFFAOYSA-N
XLogP3.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one with MolForge

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Related Compounds

1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 119104424
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 119104458
[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 129357160
3-(benzenesulfonyl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)propan-1-one
CID 121191965
3-(3-methylthiophen-2-yl)-1-piperazin-1-ylpropan-1-one
CID 82511099
2-cyclopentyl-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 121191833
1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 90616823
2-[2-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-oxoethyl]isoindole-1,3-dione
CID 121191951
(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191843
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-naphthalen-1-ylethanone
CID 121021514
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-2-pyrazol-1-ylethanone
CID 121191984
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one (CID 121192083) is 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one is Cc1ccsc1CCC(=O)N1CCC(c2ccccc2)S(=O)(=O)CC1.
What is the InChIKey of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one?
The InChIKey is ATGIVKUZTVFSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S2/c1-15-10-13-24-17(15)7-8-19(21)20-11-9-18(25(22,23)14-12-20)16-5-3-2-4-6-16/h2-6,10,13,18H,7-9,11-12,14H2,1H3.
What are the key properties of 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one?
1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one has a molecular weight of 377.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 121192083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).