ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate

C24H35N5O3S — CID 93118307

About ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate

ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate (PubChem CID 93118307) has the molecular formula C24H35N5O3S and a molecular weight of 473.64 g/mol. Its IUPAC name is ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate
• PubChem CID: 93118307
• Molecular Formula: C24H35N5O3S
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.25
• IUPAC Name: ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)N1CCN(c2nc([C@@H](C)CC)nc3sc4c(c23)CC[C@@H](C)C4)CC1
• InChI: InChI=1S/C24H35N5O3S/c1-5-16(4)21-26-22(20-17-8-7-15(3)13-18(17)33-23(20)27-21)28-9-11-29(12-10-28)24(31)25-14-19(30)32-6-2/h15-16H,5-14H2,1-4H3,(H,25,31)/t15-,16+/m1/s1
• InChIKey: XRXYKICGFVIZIB-CVEARBPZSA-N
• XLogP: 3.72
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate?

The IUPAC name of ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate (CID 93118307) is ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate?

The canonical SMILES for ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCN(c2nc([C@@H](C)CC)nc3sc4c(c23)CC[C@@H](C)C4)CC1.

What is the InChIKey of ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate?

The InChIKey is XRXYKICGFVIZIB-CVEARBPZSA-N. The full InChI is InChI=1S/C24H35N5O3S/c1-5-16(4)21-26-22(20-17-8-7-15(3)13-18(17)33-23(20)27-21)28-9-11-29(12-10-28)24(31)25-14-19(30)32-6-2/h15-16H,5-14H2,1-4H3,(H,25,31)/t15-,16+/m1/s1.

What are the key properties of ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate?

ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate has a molecular weight of 473.64 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(7R)-2-[(2S)-butan-2-yl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbonyl]amino]acetate is sourced from PubChem (CID 93118307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).