(3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C17H17F2N3O3S — CID 158698671

IUPAC(3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESCc1c(F)ccc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@H](C)C=C3)c1F
InChIInChI=1S/C17H17F2N3O3S/c1-9-4-5-11-14(26(24,25)21-9)8-22(3)16(11)17(23)20-13-7-6-12(18)10(2)15(13)19/h4-9,21H,1-3H3,(H,20,23)/t9-/m0/s1
InChIKeyXYZWZHIDBUIQMT-VIFPVBQESA-N
MW381.40 g/mol
LogP2.56
Rot. Bonds2

About (3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 158698671) has the molecular formula C17H17F2N3O3S and a molecular weight of 381.40 g/mol. Its IUPAC name is (3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
PubChem CID158698671
Molecular FormulaC17H17F2N3O3S
Molecular Weight381.40 g/mol
Exact Mass381.10
IUPAC Name(3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
SMILESCc1c(F)ccc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@H](C)C=C3)c1F
InChIInChI=1S/C17H17F2N3O3S/c1-9-4-5-11-14(26(24,25)21-9)8-22(3)16(11)17(23)20-13-7-6-12(18)10(2)15(13)19/h4-9,21H,1-3H3,(H,20,23)/t9-/m0/s1
InChIKeyXYZWZHIDBUIQMT-VIFPVBQESA-N
XLogP2.56
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-N-(3,4,5-trifluorophenyl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426178
(3S)-3-[(2S)-butan-2-yl]-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146608800
3-cyclohexyl-N-(3,4-difluorophenyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426095
(3S)-N-(3-cyano-4-fluorophenyl)-1-imino-7-methyl-3-[(4-methylphenyl)methyl]-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 167550179
(3R)-N-(3-cyano-4-fluorophenyl)-3-[(E)-4-[(3R)-6-[(3-cyano-4-fluorophenyl)carbamoyl]-3-(1-hydroxyprop-2-ynyl)-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepin-7-yl]-1-hydroxybut-2-enyl]-7-methyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 154682313
(3S)-N-(3,4-difluorophenyl)-3-(2-hydroxypropan-2-yl)-7-methyl-1,1-dioxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;sulfane
CID 159999207
methyl 6-[(3-fluoro-4-methylphenyl)carbamoyl]-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-3-carboxylate
CID 159407598
(3S)-N-(3,4-difluorophenyl)-1-imino-3,7-dimethyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide;methane;sulfane
CID 157465427
N-[2-(difluoromethyl)-4-pyridinyl]-3-(1-hydroxyethyl)-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 155426253
2-[(1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-3λ6,9-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-dien-13-yl]-2-oxoacetic acid
CID 155315506
(3S)-1-cyclopropylimino-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607832
7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylic acid
CID 146336979

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The IUPAC name of (3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 158698671) is (3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.
What is the SMILES notation for (3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The canonical SMILES for (3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is Cc1c(F)ccc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@H](C)C=C3)c1F.
What is the InChIKey of (3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
The InChIKey is XYZWZHIDBUIQMT-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17F2N3O3S/c1-9-4-5-11-14(26(24,25)21-9)8-22(3)16(11)17(23)20-13-7-6-12(18)10(2)15(13)19/h4-9,21H,1-3H3,(H,20,23)/t9-/m0/s1.
What are the key properties of (3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?
(3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,4-difluoro-3-methylphenyl)-3,7-dimethyl-1,1-dioxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 158698671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).