(3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid

C14H14N2O3S — CID 138622797

IUPAC(3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid
SMILESC[C@@H]1CNc2c(sc3ccc(C(=O)O)cc23)C(=O)N1C
InChIInChI=1S/C14H14N2O3S/c1-7-6-15-11-9-5-8(14(18)19)3-4-10(9)20-12(11)13(17)16(7)2/h3-5,7,15H,6H2,1-2H3,(H,18,19)/t7-/m1/s1
InChIKeyNKFCIDYPQYLZRG-SSDOTTSWSA-N
MW290.34 g/mol
LogP2.49
Rot. Bonds1

About (3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid

(3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid (PubChem CID 138622797) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid.

Molecular Properties

Compound Name(3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid
PubChem CID138622797
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid
SMILESC[C@@H]1CNc2c(sc3ccc(C(=O)O)cc23)C(=O)N1C
InChIInChI=1S/C14H14N2O3S/c1-7-6-15-11-9-5-8(14(18)19)3-4-10(9)20-12(11)13(17)16(7)2/h3-5,7,15H,6H2,1-2H3,(H,18,19)/t7-/m1/s1
InChIKeyNKFCIDYPQYLZRG-SSDOTTSWSA-N
XLogP2.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid?
The IUPAC name of (3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid (CID 138622797) is (3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid.
What is the SMILES notation for (3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid?
The canonical SMILES for (3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid is C[C@@H]1CNc2c(sc3ccc(C(=O)O)cc23)C(=O)N1C.
What is the InChIKey of (3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid?
The InChIKey is NKFCIDYPQYLZRG-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-7-6-15-11-9-5-8(14(18)19)3-4-10(9)20-12(11)13(17)16(7)2/h3-5,7,15H,6H2,1-2H3,(H,18,19)/t7-/m1/s1.
What are the key properties of (3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid?
(3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid has a molecular weight of 290.34 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,4-dimethyl-5-oxo-2,3-dihydro-1H-[1]benzothiolo[3,2-e][1,4]diazepine-9-carboxylic acid is sourced from PubChem (CID 138622797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).