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

C21H22N2O3S — CID 512574

IUPAC(3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1cccc(CN2C[C@@H](C)NC(=O)c3sc4ccc(OC)cc4c32)c1
InChIInChI=1S/C21H22N2O3S/c1-13-11-23(12-14-5-4-6-15(9-14)25-2)19-17-10-16(26-3)7-8-18(17)27-20(19)21(24)22-13/h4-10,13H,11-12H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyKHIVJUGWFVBXIC-CYBMUJFWSA-N
MW382.49 g/mol
LogP4.06
Rot. Bonds4

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

(3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (PubChem CID 512574) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
PubChem CID512574
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
SMILESCOc1cccc(CN2C[C@@H](C)NC(=O)c3sc4ccc(OC)cc4c32)c1
InChIInChI=1S/C21H22N2O3S/c1-13-11-23(12-14-5-4-6-15(9-14)25-2)19-17-10-16(26-3)7-8-18(17)27-20(19)21(24)22-13/h4-10,13H,11-12H2,1-3H3,(H,22,24)/t13-/m1/s1
InChIKeyKHIVJUGWFVBXIC-CYBMUJFWSA-N
XLogP4.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one (CID 512574) is (3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is COc1cccc(CN2C[C@@H](C)NC(=O)c3sc4ccc(OC)cc4c32)c1.
What is the InChIKey of (3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is KHIVJUGWFVBXIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-11-23(12-14-5-4-6-15(9-14)25-2)19-17-10-16(26-3)7-8-18(17)27-20(19)21(24)22-13/h4-10,13H,11-12H2,1-3H3,(H,22,24)/t13-/m1/s1.
What are the key properties of (3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one?
(3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 382.49 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-9-methoxy-1-[(3-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 512574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).