3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

C22H23N3O2S — CID 8949267

IUPAC3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESC[C@@H]1c2ccsc2CCN1C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C22H23N3O2S/c1-14-16-9-12-28-19(16)8-11-24(14)21(26)15-6-7-17-18(13-15)23-20-5-3-2-4-10-25(20)22(17)27/h6-7,9,12-14H,2-5,8,10-11H2,1H3/t14-/m1/s1
InChIKeyJZVMNCXEVDPUNK-CQSZACIVSA-N
MW393.51 g/mol
LogP3.94
Rot. Bonds1

About 3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 8949267) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
PubChem CID8949267
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESC[C@@H]1c2ccsc2CCN1C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3
InChIInChI=1S/C22H23N3O2S/c1-14-16-9-12-28-19(16)8-11-24(14)21(26)15-6-7-17-18(13-15)23-20-5-3-2-4-10-25(20)22(17)27/h6-7,9,12-14H,2-5,8,10-11H2,1H3/t14-/m1/s1
InChIKeyJZVMNCXEVDPUNK-CQSZACIVSA-N
XLogP3.94
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 8949267) is 3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is C[C@@H]1c2ccsc2CCN1C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3.
What is the InChIKey of 3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is JZVMNCXEVDPUNK-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14-16-9-12-28-19(16)8-11-24(14)21(26)15-6-7-17-18(13-15)23-20-5-3-2-4-10-25(20)22(17)27/h6-7,9,12-14H,2-5,8,10-11H2,1H3/t14-/m1/s1.
What are the key properties of 3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 393.51 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 8949267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).