3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C16H20N2O2S — CID 80595640

IUPAC3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1C(=O)Nc2ccccc2CN1C(=O)C1CCCCS1
InChIInChI=1S/C16H20N2O2S/c1-11-15(19)17-13-7-3-2-6-12(13)10-18(11)16(20)14-8-4-5-9-21-14/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,17,19)
InChIKeyJOKVSZLELYUWRO-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.64
Rot. Bonds1

About 3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 80595640) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID80595640
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC1C(=O)Nc2ccccc2CN1C(=O)C1CCCCS1
InChIInChI=1S/C16H20N2O2S/c1-11-15(19)17-13-7-3-2-6-12(13)10-18(11)16(20)14-8-4-5-9-21-14/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,17,19)
InChIKeyJOKVSZLELYUWRO-UHFFFAOYSA-N
XLogP2.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 80595640) is 3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC1C(=O)Nc2ccccc2CN1C(=O)C1CCCCS1.
What is the InChIKey of 3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is JOKVSZLELYUWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-15(19)17-13-7-3-2-6-12(13)10-18(11)16(20)14-8-4-5-9-21-14/h2-3,6-7,11,14H,4-5,8-10H2,1H3,(H,17,19).
What are the key properties of 3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 304.41 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(thiane-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 80595640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).