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

C15H18N2O2S — CID 45271878

IUPAC(3R)-9-methoxy-3-propyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCCC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1
InChIInChI=1S/C15H18N2O2S/c1-3-4-9-8-16-13-11-7-10(19-2)5-6-12(11)20-14(13)15(18)17-9/h5-7,9,16H,3-4,8H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyXXIHHKWKHPBCOE-SECBINFHSA-N
MW290.39 g/mol
LogP3.23
Rot. Bonds3

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

(3R)-9-methoxy-3-propyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 45271878) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is (3R)-9-methoxy-3-propyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(3R)-9-methoxy-3-propyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID45271878
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name(3R)-9-methoxy-3-propyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCCC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1
InChIInChI=1S/C15H18N2O2S/c1-3-4-9-8-16-13-11-7-10(19-2)5-6-12(11)20-14(13)15(18)17-9/h5-7,9,16H,3-4,8H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyXXIHHKWKHPBCOE-SECBINFHSA-N
XLogP3.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-9-methoxy-3-propyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (3R)-9-methoxy-3-propyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 45271878) is (3R)-9-methoxy-3-propyl-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-propyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (3R)-9-methoxy-3-propyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is CCC[C@@H]1CNc2c(sc3ccc(OC)cc23)C(=O)N1.
What is the InChIKey of (3R)-9-methoxy-3-propyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is XXIHHKWKHPBCOE-SECBINFHSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-4-9-8-16-13-11-7-10(19-2)5-6-12(11)20-14(13)15(18)17-9/h5-7,9,16H,3-4,8H2,1-2H3,(H,17,18)/t9-/m1/s1.
What are the key properties of (3R)-9-methoxy-3-propyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
(3R)-9-methoxy-3-propyl-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 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-methoxy-3-propyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 45271878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).