1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

C19H17ClN2O2S — CID 512392

IUPAC1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N(Cc1ccccc1Cl)CCNC3=O
InChIInChI=1S/C19H17ClN2O2S/c1-24-13-6-7-16-14(10-13)17-18(25-16)19(23)21-8-9-22(17)11-12-4-2-3-5-15(12)20/h2-7,10H,8-9,11H2,1H3,(H,21,23)
InChIKeyJQHWBJCSGHHAOJ-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.31
Rot. Bonds3

About 1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one

1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512392) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512392
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N(Cc1ccccc1Cl)CCNC3=O
InChIInChI=1S/C19H17ClN2O2S/c1-24-13-6-7-16-14(10-13)17-18(25-16)19(23)21-8-9-22(17)11-12-4-2-3-5-15(12)20/h2-7,10H,8-9,11H2,1H3,(H,21,23)
InChIKeyJQHWBJCSGHHAOJ-UHFFFAOYSA-N
XLogP4.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one with MolForge

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Related Compounds

(3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one
CID 45273683
1-allyl-9-methoxy-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512384
9-methoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512389
1-benzyl-9-methoxy-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512386
9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512387
9-methoxy-1-(p-tolylmethyl)-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512388
9-methoxy-1-(m-tolylmethyl)-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512393
9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512394
1-[(3-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512395
9-methoxy-1-[(3-nitrophenyl)methyl]-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512396
9-methoxy-1-(o-tolylmethyl)-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512397
9-Methoxy-1,2,3,4-tetrahydrobenzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512549

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512392) is 1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)N(Cc1ccccc1Cl)CCNC3=O.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is JQHWBJCSGHHAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-24-13-6-7-16-14(10-13)17-18(25-16)19(23)21-8-9-22(17)11-12-4-2-3-5-15(12)20/h2-7,10H,8-9,11H2,1H3,(H,21,23).
What are the key properties of 1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 372.88 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-9-methoxy-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).