3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione

C28H31ClN4O3S — CID 138609735

About 3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione

3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 138609735) has the molecular formula C28H31ClN4O3S and a molecular weight of 539.10 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• PubChem CID: 138609735
• Molecular Formula: C28H31ClN4O3S
• Molecular Weight: 539.10 g/mol
• Exact Mass: 538.18
• IUPAC Name: 3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• SMILES: CCN1CCC[C@H](Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(C)c4=O)sc23)CC1
• InChI: InChI=1S/C28H31ClN4O3S/c1-4-32-11-5-6-20(8-13-32)36-26-18(2)14-19(29)15-23(26)22-7-10-30-24-16-21(37-27(22)24)17-33-25(34)9-12-31(3)28(33)35/h7,9-10,12,14-16,20H,4-6,8,11,13,17H2,1-3H3/t20-/m0/s1
• InChIKey: HNGPEQKDTZTOIJ-FQEVSTJZSA-N
• XLogP: 5.09
• TPSA: 69.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.10
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 138609735) is 3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is CCN1CCC[C@H](Oc2c(C)cc(Cl)cc2-c2ccnc3cc(Cn4c(=O)ccn(C)c4=O)sc23)CC1.

What is the InChIKey of 3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The InChIKey is HNGPEQKDTZTOIJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31ClN4O3S/c1-4-32-11-5-6-20(8-13-32)36-26-18(2)14-19(29)15-23(26)22-7-10-30-24-16-21(37-27(22)24)17-33-25(34)9-12-31(3)28(33)35/h7,9-10,12,14-16,20H,4-6,8,11,13,17H2,1-3H3/t20-/m0/s1.

What are the key properties of 3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 539.10 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-2-[(4S)-1-ethylazepan-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 138609735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).