2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid

C12H14N2O3S — CID 138483537

IUPAC2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid
SMILESCC1=N[C@@H](CC(=O)O)C(=O)Nc2sc(C)c(C)c21
InChIInChI=1S/C12H14N2O3S/c1-5-7(3)18-12-10(5)6(2)13-8(4-9(15)16)11(17)14-12/h8H,4H2,1-3H3,(H,14,17)(H,15,16)/t8-/m0/s1
InChIKeyXDTQVFZQXOAYAJ-QMMMGPOBSA-N
MW266.32 g/mol
LogP1.97
Rot. Bonds2

About 2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid

2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid (PubChem CID 138483537) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid
PubChem CID138483537
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid
SMILESCC1=N[C@@H](CC(=O)O)C(=O)Nc2sc(C)c(C)c21
InChIInChI=1S/C12H14N2O3S/c1-5-7(3)18-12-10(5)6(2)13-8(4-9(15)16)11(17)14-12/h8H,4H2,1-3H3,(H,14,17)(H,15,16)/t8-/m0/s1
InChIKeyXDTQVFZQXOAYAJ-QMMMGPOBSA-N
XLogP1.97
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid (CID 138483537) is 2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid is CC1=N[C@@H](CC(=O)O)C(=O)Nc2sc(C)c(C)c21.
What is the InChIKey of 2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid?
The InChIKey is XDTQVFZQXOAYAJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-5-7(3)18-12-10(5)6(2)13-8(4-9(15)16)11(17)14-12/h8H,4H2,1-3H3,(H,14,17)(H,15,16)/t8-/m0/s1.
What are the key properties of 2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid?
2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid has a molecular weight of 266.32 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-5,6,7-trimethyl-2-oxo-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetic acid is sourced from PubChem (CID 138483537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).