propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C24H30ClN3O5S — CID 93195855

About propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 93195855) has the molecular formula C24H30ClN3O5S and a molecular weight of 508.04 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 93195855
• Molecular Formula: C24H30ClN3O5S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.16
• IUPAC Name: propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
• SMILES: Cc1c(C(=O)OC(C)C)sc2nc(CN(C[C@H](O)COc3ccc(Cl)cc3)C(C)C)[nH]c(=O)c12
• InChI: InChI=1S/C24H30ClN3O5S/c1-13(2)28(10-17(29)12-32-18-8-6-16(25)7-9-18)11-19-26-22(30)20-15(5)21(34-23(20)27-19)24(31)33-14(3)4/h6-9,13-14,17,29H,10-12H2,1-5H3,(H,26,27,30)/t17-/m0/s1
• InChIKey: QFNXMAZMKJGMST-KRWDZBQOSA-N
• XLogP: 4.16
• TPSA: 104.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 93195855) is propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC(C)C)sc2nc(CN(C[C@H](O)COc3ccc(Cl)cc3)C(C)C)[nH]c(=O)c12.

What is the InChIKey of propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is QFNXMAZMKJGMST-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30ClN3O5S/c1-13(2)28(10-17(29)12-32-18-8-6-16(25)7-9-18)11-19-26-22(30)20-15(5)21(34-23(20)27-19)24(31)33-14(3)4/h6-9,13-14,17,29H,10-12H2,1-5H3,(H,26,27,30)/t17-/m0/s1.

What are the key properties of propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?

propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 508.04 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylamino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 93195855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).