(5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide

C16H16ClFN2O3S2 — CID 155421677

IUPAC(5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide
SMILESC[C@H]1CS(=O)(=O)C(c2cccs2)CN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFN2O3S2/c1-10-9-25(22,23)15(14-3-2-6-24-14)8-20(10)16(21)19-11-4-5-13(18)12(17)7-11/h2-7,10,15H,8-9H2,1H3,(H,19,21)/t10-,15?/m0/s1
InChIKeyGUMGKEDHMCMTFP-MYHCZTBNSA-N
MW402.90 g/mol
LogP3.93
Rot. Bonds2

About (5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide

(5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide (PubChem CID 155421677) has the molecular formula C16H16ClFN2O3S2 and a molecular weight of 402.90 g/mol. Its IUPAC name is (5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide
PubChem CID155421677
Molecular FormulaC16H16ClFN2O3S2
Molecular Weight402.90 g/mol
Exact Mass402.03
IUPAC Name(5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide
SMILESC[C@H]1CS(=O)(=O)C(c2cccs2)CN1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFN2O3S2/c1-10-9-25(22,23)15(14-3-2-6-24-14)8-20(10)16(21)19-11-4-5-13(18)12(17)7-11/h2-7,10,15H,8-9H2,1H3,(H,19,21)/t10-,15?/m0/s1
InChIKeyGUMGKEDHMCMTFP-MYHCZTBNSA-N
XLogP3.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide
CID 155421494
N-(3-chloro-4-fluorophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895936
(3S,5R)-N-(3-chloro-4-fluorophenyl)-2-ethyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 135317152
N-(3-chloro-4-fluorophenyl)-3,6-dimethylazocane-1-carboxamide
CID 144845950
(2R)-N-(3,4-difluorophenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carboxamide
CID 816275
N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-1-oxo-5-thiophen-2-yl-1,2,6-thiadiazinane-3-carboxamide
CID 156570252
(2R)-N-(3-fluoro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550933
2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 26508346
(2,4-dichlorophenyl)-[(2R)-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinan-4-yl]methanone
CID 155421620
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide
CID 118068244
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 51856550
(3R)-N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 140894275

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide?
The IUPAC name of (5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide (CID 155421677) is (5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide.
What is the SMILES notation for (5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide?
The canonical SMILES for (5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide is C[C@H]1CS(=O)(=O)C(c2cccs2)CN1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide?
The InChIKey is GUMGKEDHMCMTFP-MYHCZTBNSA-N. The full InChI is InChI=1S/C16H16ClFN2O3S2/c1-10-9-25(22,23)15(14-3-2-6-24-14)8-20(10)16(21)19-11-4-5-13(18)12(17)7-11/h2-7,10,15H,8-9H2,1H3,(H,19,21)/t10-,15?/m0/s1.
What are the key properties of (5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide?
(5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide has a molecular weight of 402.90 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3-chloro-4-fluorophenyl)-5-methyl-1,1-dioxo-2-thiophen-2-yl-1,4-thiazinane-4-carboxamide is sourced from PubChem (CID 155421677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).