methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate

C16H20N2O5S — CID 69358968

IUPACmethyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1cc2c(c(N3CCCCS3(=O)=O)c1)CCN2C(C)=O
InChIInChI=1S/C16H20N2O5S/c1-11(19)17-7-5-13-14(17)9-12(16(20)23-2)10-15(13)18-6-3-4-8-24(18,21)22/h9-10H,3-8H2,1-2H3
InChIKeyNVLWZGRATSKBOL-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.31
Rot. Bonds2

About methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate

methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate (PubChem CID 69358968) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate
PubChem CID69358968
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Namemethyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1cc2c(c(N3CCCCS3(=O)=O)c1)CCN2C(C)=O
InChIInChI=1S/C16H20N2O5S/c1-11(19)17-7-5-13-14(17)9-12(16(20)23-2)10-15(13)18-6-3-4-8-24(18,21)22/h9-10H,3-8H2,1-2H3
InChIKeyNVLWZGRATSKBOL-UHFFFAOYSA-N
XLogP1.31
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate with MolForge

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Related Compounds

methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate
CID 69357714
methyl 3-(diethylamino)-5-(1,1-dioxothiazinan-2-yl)-4-methylbenzoate
CID 69358069
methyl 3-cyclopent-3-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
CID 69358817
4-chloro-3-(1,1-dioxothiazinan-2-yl)-N-methoxybenzamide
CID 110618019
methyl 3-cyclopent-2-en-1-yl-5-(1,1-dioxothiazinan-2-yl)benzoate
CID 69357814
methyl 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-2-methoxybenzoate
CID 69357544
methyl 5-cyclopentyl-3-(1,1-dioxothiazinan-2-yl)-2-fluorobenzoate
CID 69357771
3-(1,1-dioxothiazinan-2-yl)-4-methoxy-5-prop-1-enylbenzoic acid
CID 69360819
N-(1-acetyl-2,3-dihydroindol-5-yl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 18132632
N-(4-acetamidophenyl)-3-(1,1-dioxothiazinan-2-yl)-4-methylbenzamide
CID 7517052
1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone
CID 7685873
4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoic acid
CID 16642520

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate (CID 69358968) is methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate is COC(=O)c1cc2c(c(N3CCCCS3(=O)=O)c1)CCN2C(C)=O.
What is the InChIKey of methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate?
The InChIKey is NVLWZGRATSKBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-11(19)17-7-5-13-14(17)9-12(16(20)23-2)10-15(13)18-6-3-4-8-24(18,21)22/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate?
methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-4-(1,1-dioxothiazinan-2-yl)-2,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 69358968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).