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

C17H21N3O3S — CID 45271890

IUPAC(3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)NC[C@@H](CN1CCOCC1)NC3=O
InChIInChI=1S/C17H21N3O3S/c1-22-12-2-3-14-13(8-12)15-16(24-14)17(21)19-11(9-18-15)10-20-4-6-23-7-5-20/h2-3,8,11,18H,4-7,9-10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyWYNKVGUYVKMILG-NSHDSACASA-N
MW347.44 g/mol
LogP1.77
Rot. Bonds3

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

(3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45271890) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is (3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID45271890
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name(3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)NC[C@@H](CN1CCOCC1)NC3=O
InChIInChI=1S/C17H21N3O3S/c1-22-12-2-3-14-13(8-12)15-16(24-14)17(21)19-11(9-18-15)10-20-4-6-23-7-5-20/h2-3,8,11,18H,4-7,9-10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyWYNKVGUYVKMILG-NSHDSACASA-N
XLogP1.77
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 45271890) is (3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)NC[C@@H](CN1CCOCC1)NC3=O.
What is the InChIKey of (3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is WYNKVGUYVKMILG-NSHDSACASA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-22-12-2-3-14-13(8-12)15-16(24-14)17(21)19-11(9-18-15)10-20-4-6-23-7-5-20/h2-3,8,11,18H,4-7,9-10H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of (3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
(3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 347.44 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-9-methoxy-3-(morpholin-4-ylmethyl)-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 45271890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).