(3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

C15H18N2O2S — CID 512566

IUPAC(3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)NC[C@@H](C(C)C)NC3=O
InChIInChI=1S/C15H18N2O2S/c1-8(2)11-7-16-13-10-6-9(19-3)4-5-12(10)20-14(13)15(18)17-11/h4-6,8,11,16H,7H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyDZYOMLSWKFHCCX-NSHDSACASA-N
MW290.39 g/mol
LogP3.09
Rot. Bonds2

About (3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

(3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512566) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is (3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512566
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name(3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)NC[C@@H](C(C)C)NC3=O
InChIInChI=1S/C15H18N2O2S/c1-8(2)11-7-16-13-10-6-9(19-3)4-5-12(10)20-14(13)15(18)17-11/h4-6,8,11,16H,7H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyDZYOMLSWKFHCCX-NSHDSACASA-N
XLogP3.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512566) is (3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)NC[C@@H](C(C)C)NC3=O.
What is the InChIKey of (3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is DZYOMLSWKFHCCX-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-8(2)11-7-16-13-10-6-9(19-3)4-5-12(10)20-14(13)15(18)17-11/h4-6,8,11,16H,7H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
(3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 290.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).