(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone

C20H19NO3S2 — CID 121191418

IUPAC(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C20H19NO3S2/c22-20(17-8-3-6-15-5-1-2-7-16(15)17)21-11-10-19(18-9-4-13-25-18)26(23,24)14-12-21/h1-9,13,19H,10-12,14H2
InChIKeyHAFDXRJTBUOVFS-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.90
Rot. Bonds2

About (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone

(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone (PubChem CID 121191418) has the molecular formula C20H19NO3S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
PubChem CID121191418
Molecular FormulaC20H19NO3S2
Molecular Weight385.51 g/mol
Exact Mass385.08
IUPAC Name(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1CCC(c2cccs2)S(=O)(=O)CC1
InChIInChI=1S/C20H19NO3S2/c22-20(17-8-3-6-15-5-1-2-7-16(15)17)21-11-10-19(18-9-4-13-25-18)26(23,24)14-12-21/h1-9,13,19H,10-12,14H2
InChIKeyHAFDXRJTBUOVFS-UHFFFAOYSA-N
XLogP3.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone with MolForge

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Related Compounds

[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]-(2-methylphenyl)methanone
CID 129357176
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191419
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(2-ethylsulfanylphenyl)methanone
CID 121191476
(5-bromo-2-chlorophenyl)-[(7R)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357064
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-methylphenyl)methanone
CID 121191372
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 121021492
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-[(1R,2R)-2-thiophen-2-ylcyclopropyl]methanone
CID 51896777
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-(4-propylphenyl)methanone
CID 121191635
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methylpropan-1-one
CID 121191350
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-naphthalen-2-yloxyethanone
CID 121191429
1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-2-methoxyethanone
CID 121191363
(5-bromofuran-2-yl)-[(7S)-1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl]methanone
CID 129357123

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone?
The IUPAC name of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone (CID 121191418) is (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone.
What is the SMILES notation for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone?
The canonical SMILES for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1CCC(c2cccs2)S(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone?
The InChIKey is HAFDXRJTBUOVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S2/c22-20(17-8-3-6-15-5-1-2-7-16(15)17)21-11-10-19(18-9-4-13-25-18)26(23,24)14-12-21/h1-9,13,19H,10-12,14H2.
What are the key properties of (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone?
(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone has a molecular weight of 385.51 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)-naphthalen-1-ylmethanone is sourced from PubChem (CID 121191418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).