[2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid

C24H30ClN5O3S — CID 67457794

About [2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid

[2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid (PubChem CID 67457794) has the molecular formula C24H30ClN5O3S and a molecular weight of 504.06 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid
• PubChem CID: 67457794
• Molecular Formula: C24H30ClN5O3S
• Molecular Weight: 504.06 g/mol
• Exact Mass: 503.18
• IUPAC Name: [2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid
• SMILES: CC(C)N(CC(C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1)c1ccc(Cl)cc1)C(=O)O
• InChI: InChI=1S/C24H30ClN5O3S/c1-15(2)30(24(32)33)12-19(17-4-6-18(25)7-5-17)23(31)29-10-8-28(9-11-29)22-21-16(3)34-13-20(21)26-14-27-22/h4-7,14-16,19H,8-13H2,1-3H3,(H,32,33)/t16-,19?/m0/s1
• InChIKey: XJWRRGACRROFIR-UCFFOFKASA-N
• XLogP: 4.26
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.06
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid?

The IUPAC name of [2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid (CID 67457794) is [2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid.

What is the SMILES notation for [2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid?

The canonical SMILES for [2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid is CC(C)N(CC(C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1)c1ccc(Cl)cc1)C(=O)O.

What is the InChIKey of [2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid?

The InChIKey is XJWRRGACRROFIR-UCFFOFKASA-N. The full InChI is InChI=1S/C24H30ClN5O3S/c1-15(2)30(24(32)33)12-19(17-4-6-18(25)7-5-17)23(31)29-10-8-28(9-11-29)22-21-16(3)34-13-20(21)26-14-27-22/h4-7,14-16,19H,8-13H2,1-3H3,(H,32,33)/t16-,19?/m0/s1.

What are the key properties of [2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid?

[2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid has a molecular weight of 504.06 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 67457794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).