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

C19H17N3O4S — CID 512394

IUPAC9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N(Cc1ccc([N+](=O)[O-])cc1)CCNC3=O
InChIInChI=1S/C19H17N3O4S/c1-26-14-6-7-16-15(10-14)17-18(27-16)19(23)20-8-9-21(17)11-12-2-4-13(5-3-12)22(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,23)
InChIKeyMKENMLJFNXCGQZ-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.57
Rot. Bonds4

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

9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512394) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512394
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1ccc2sc3c(c2c1)N(Cc1ccc([N+](=O)[O-])cc1)CCNC3=O
InChIInChI=1S/C19H17N3O4S/c1-26-14-6-7-16-15(10-14)17-18(27-16)19(23)20-8-9-21(17)11-12-2-4-13(5-3-12)22(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,23)
InChIKeyMKENMLJFNXCGQZ-UHFFFAOYSA-N
XLogP3.57
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-((2-Hydroxyethoxy)methyl)-8-iodoguanine
CID 512392
9-methoxy-1-(m-tolylmethyl)-3,4-dihydro-2H-benzothiopheno[3,2-e][1,4]diazepin-5-one
CID 512393
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 9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of 9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512394) is 9-methoxy-1-[(4-nitrophenyl)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-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for 9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1ccc2sc3c(c2c1)N(Cc1ccc([N+](=O)[O-])cc1)CCNC3=O.
What is the InChIKey of 9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is MKENMLJFNXCGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-26-14-6-7-16-15(10-14)17-18(27-16)19(23)20-8-9-21(17)11-12-2-4-13(5-3-12)22(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,23).
What are the key properties of 9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 383.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).