2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

C29H40N2O4S — CID 130267041

About 2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (PubChem CID 130267041) has the molecular formula C29H40N2O4S and a molecular weight of 512.72 g/mol. Its IUPAC name is 2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
• PubChem CID: 130267041
• Molecular Formula: C29H40N2O4S
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.27
• IUPAC Name: 2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
• SMILES: COc1nc(C)cc(C)c1C(C)N1CCCc2sc([C@H](C)C3CCC4(CC3)OCCO4)c(C)c2C1=O
• InChI: InChI=1S/C29H40N2O4S/c1-17-16-18(2)30-27(33-6)24(17)21(5)31-13-7-8-23-25(28(31)32)20(4)26(36-23)19(3)22-9-11-29(12-10-22)34-14-15-35-29/h16,19,21-22H,7-15H2,1-6H3/t19-,21?/m1/s1
• InChIKey: CURAIVXIHNWANA-YMBRHYMPSA-N
• XLogP: 6.26
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The IUPAC name of 2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (CID 130267041) is 2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

What is the SMILES notation for 2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The canonical SMILES for 2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is COc1nc(C)cc(C)c1C(C)N1CCCc2sc([C@H](C)C3CCC4(CC3)OCCO4)c(C)c2C1=O.

What is the InChIKey of 2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

The InChIKey is CURAIVXIHNWANA-YMBRHYMPSA-N. The full InChI is InChI=1S/C29H40N2O4S/c1-17-16-18(2)30-27(33-6)24(17)21(5)31-13-7-8-23-25(28(31)32)20(4)26(36-23)19(3)22-9-11-29(12-10-22)34-14-15-35-29/h16,19,21-22H,7-15H2,1-6H3/t19-,21?/m1/s1.

What are the key properties of 2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?

2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one has a molecular weight of 512.72 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-5-[1-(2-methoxy-4,6-dimethyl-3-pyridinyl)ethyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is sourced from PubChem (CID 130267041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).