ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C23H26N4O3S3 — CID 25411783

About ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 25411783) has the molecular formula C23H26N4O3S3 and a molecular weight of 502.69 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 25411783
• Molecular Formula: C23H26N4O3S3
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.12
• IUPAC Name: ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: CCOC(=O)Cc1csc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)n1
• InChI: InChI=1S/C23H26N4O3S3/c1-3-30-18(29)9-14-10-32-23(24-14)25-17(28)11-31-21-19-15-7-4-12(2)8-16(15)33-22(19)27-20(26-21)13-5-6-13/h10,12-13H,3-9,11H2,1-2H3,(H,24,25,28)/t12-/m1/s1
• InChIKey: QYNKYMAKOGLMQN-GFCCVEGCSA-N
• XLogP: 4.99
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 25411783) is ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2nc(C3CC3)nc3sc4c(c23)CC[C@@H](C)C4)n1.

What is the InChIKey of ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is QYNKYMAKOGLMQN-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H26N4O3S3/c1-3-30-18(29)9-14-10-32-23(24-14)25-17(28)11-31-21-19-15-7-4-12(2)8-16(15)33-22(19)27-20(26-21)13-5-6-13/h10,12-13H,3-9,11H2,1-2H3,(H,24,25,28)/t12-/m1/s1.

What are the key properties of ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 502.69 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 25411783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).