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

C20H20N2O3S — CID 512387

IUPAC9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc(CN2CCNC(=O)c3sc4ccc(OC)cc4c32)cc1
InChIInChI=1S/C20H20N2O3S/c1-24-14-5-3-13(4-6-14)12-22-10-9-21-20(23)19-18(22)16-11-15(25-2)7-8-17(16)26-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)
InChIKeyVMRQPOBPQVCSSL-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.67
Rot. Bonds4

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

9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512387) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512387
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc(CN2CCNC(=O)c3sc4ccc(OC)cc4c32)cc1
InChIInChI=1S/C20H20N2O3S/c1-24-14-5-3-13(4-6-14)12-22-10-9-21-20(23)19-18(22)16-11-15(25-2)7-8-17(16)26-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)
InChIKeyVMRQPOBPQVCSSL-UHFFFAOYSA-N
XLogP3.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512387) is 9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for 9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc(CN2CCNC(=O)c3sc4ccc(OC)cc4c32)cc1.
What is the InChIKey of 9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is VMRQPOBPQVCSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-24-14-5-3-13(4-6-14)12-22-10-9-21-20(23)19-18(22)16-11-15(25-2)7-8-17(16)26-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23).
What are the key properties of 9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 368.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).