2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

C30H37ClN4O2S — CID 134587832

About 2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (PubChem CID 134587832) has the molecular formula C30H37ClN4O2S and a molecular weight of 553.17 g/mol. Its IUPAC name is 2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
• PubChem CID: 134587832
• Molecular Formula: C30H37ClN4O2S
• Molecular Weight: 553.17 g/mol
• Exact Mass: 552.23
• IUPAC Name: 2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
• SMILES: Cc1cc(C)c(CN2CCCc3sc(C(C)C4CCN(Cc5ccc(Cl)cn5)CC4)c(C)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C30H37ClN4O2S/c1-18-14-19(2)33-29(36)25(18)17-35-11-5-6-26-27(30(35)37)21(4)28(38-26)20(3)22-9-12-34(13-10-22)16-24-8-7-23(31)15-32-24/h7-8,14-15,20,22H,5-6,9-13,16-17H2,1-4H3,(H,33,36)
• InChIKey: QRLWNJBFLREIAS-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.17
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The IUPAC name of 2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (CID 134587832) is 2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

What is the SMILES notation for 2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The canonical SMILES for 2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is Cc1cc(C)c(CN2CCCc3sc(C(C)C4CCN(Cc5ccc(Cl)cn5)CC4)c(C)c3C2=O)c(=O)[nH]1.

What is the InChIKey of 2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The InChIKey is QRLWNJBFLREIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O2S/c1-18-14-19(2)33-29(36)25(18)17-35-11-5-6-26-27(30(35)37)21(4)28(38-26)20(3)22-9-12-34(13-10-22)16-24-8-7-23(31)15-32-24/h7-8,14-15,20,22H,5-6,9-13,16-17H2,1-4H3,(H,33,36).

What are the key properties of 2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one has a molecular weight of 553.17 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is sourced from PubChem (CID 134587832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).