1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one

C19H22ClNO3S2 — CID 119104458

IUPAC1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
SMILESCc1ccsc1CCC(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C19H22ClNO3S2/c1-14-9-12-25-17(14)6-7-19(22)21-10-8-18(26(23,24)13-11-21)15-4-2-3-5-16(15)20/h2-5,9,12,18H,6-8,10-11,13H2,1H3
InChIKeyVNIKXDAYGIVTOY-UHFFFAOYSA-N
MW411.98 g/mol
LogP4.03
Rot. Bonds4

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

1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one (PubChem CID 119104458) has the molecular formula C19H22ClNO3S2 and a molecular weight of 411.98 g/mol. Its IUPAC name is 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
PubChem CID119104458
Molecular FormulaC19H22ClNO3S2
Molecular Weight411.98 g/mol
Exact Mass411.07
IUPAC Name1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one
SMILESCc1ccsc1CCC(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C19H22ClNO3S2/c1-14-9-12-25-17(14)6-7-19(22)21-10-8-18(26(23,24)13-11-21)15-4-2-3-5-16(15)20/h2-5,9,12,18H,6-8,10-11,13H2,1H3
InChIKeyVNIKXDAYGIVTOY-UHFFFAOYSA-N
XLogP4.03
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.98
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-3-(3-methylthiophen-2-yl)propan-1-one
CID 121192083
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 121192880
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methylthiophen-2-yl)methanone
CID 119104448
2-[2-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121192913
3-(3-methylthiophen-2-yl)-1-piperazin-1-ylpropan-1-one
CID 82511099
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 121192829
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-thiophen-2-ylphenyl)methanone
CID 119104459
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone
CID 121192970
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylphenyl)methanone
CID 121192791
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2-methoxyphenyl)methanone
CID 121192796

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
The IUPAC name of 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one (CID 119104458) is 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one is Cc1ccsc1CCC(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1.
What is the InChIKey of 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
The InChIKey is VNIKXDAYGIVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3S2/c1-14-9-12-25-17(14)6-7-19(22)21-10-8-18(26(23,24)13-11-21)15-4-2-3-5-16(15)20/h2-5,9,12,18H,6-8,10-11,13H2,1H3.
What are the key properties of 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one?
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one has a molecular weight of 411.98 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-3-(3-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 119104458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).