(2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

C19H18N2O2S — CID 512571

IUPAC(2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N[C@@H](Cc1ccccc1)CNC3=O
InChIInChI=1S/C19H18N2O2S/c1-23-14-7-8-16-15(10-14)17-18(24-16)19(22)20-11-13(21-17)9-12-5-3-2-4-6-12/h2-8,10,13,21H,9,11H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyGMMKBMFISPUHMR-ZDUSSCGKSA-N
MW338.43 g/mol
LogP3.68
Rot. Bonds3

About (2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

(2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512571) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512571
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N[C@@H](Cc1ccccc1)CNC3=O
InChIInChI=1S/C19H18N2O2S/c1-23-14-7-8-16-15(10-14)17-18(24-16)19(22)20-11-13(21-17)9-12-5-3-2-4-6-12/h2-8,10,13,21H,9,11H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyGMMKBMFISPUHMR-ZDUSSCGKSA-N
XLogP3.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512571) is (2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)N[C@@H](Cc1ccccc1)CNC3=O.
What is the InChIKey of (2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is GMMKBMFISPUHMR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-23-14-7-8-16-15(10-14)17-18(24-16)19(22)20-11-13(21-17)9-12-5-3-2-4-6-12/h2-8,10,13,21H,9,11H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
(2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 338.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).