3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one

C32H32N4O5S — CID 69377564

About 3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one

3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one (PubChem CID 69377564) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is 3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one.

Molecular Properties

• Compound Name: 3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one
• PubChem CID: 69377564
• Molecular Formula: C32H32N4O5S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.21
• IUPAC Name: 3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one
• SMILES: CCc1cc2c(N3CCN(C(=O)c4ccc5c(c4)-c4ccccc4C5=O)CC3)nc(OC[C@H]3COC(C)(C)O3)nc2s1
• InChI: InChI=1S/C32H32N4O5S/c1-4-21-16-26-28(33-31(34-29(26)42-21)39-17-20-18-40-32(2,3)41-20)35-11-13-36(14-12-35)30(38)19-9-10-24-25(15-19)22-7-5-6-8-23(22)27(24)37/h5-10,15-16,20H,4,11-14,17-18H2,1-3H3/t20-/m0/s1
• InChIKey: CSSAIMAJOYQNSA-FQEVSTJZSA-N
• XLogP: 4.96
• TPSA: 94.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one?

The IUPAC name of 3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one (CID 69377564) is 3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one.

What is the SMILES notation for 3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one?

The canonical SMILES for 3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one is CCc1cc2c(N3CCN(C(=O)c4ccc5c(c4)-c4ccccc4C5=O)CC3)nc(OC[C@H]3COC(C)(C)O3)nc2s1.

What is the InChIKey of 3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one?

The InChIKey is CSSAIMAJOYQNSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-4-21-16-26-28(33-31(34-29(26)42-21)39-17-20-18-40-32(2,3)41-20)35-11-13-36(14-12-35)30(38)19-9-10-24-25(15-19)22-7-5-6-8-23(22)27(24)37/h5-10,15-16,20H,4,11-14,17-18H2,1-3H3/t20-/m0/s1.

What are the key properties of 3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one?

3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one has a molecular weight of 584.70 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]fluoren-9-one is sourced from PubChem (CID 69377564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).