1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide

C24H29N5O3S2 — CID 52909355

About 1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide

1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide (PubChem CID 52909355) has the molecular formula C24H29N5O3S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide
• PubChem CID: 52909355
• Molecular Formula: C24H29N5O3S2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.17
• IUPAC Name: 1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide
• SMILES: Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccccc3N3CCC(C(N)=O)CC3)[nH]c(=O)c2c1C
• InChI: InChI=1S/C24H29N5O3S2/c1-13-14(2)34-24-20(13)23(32)27-19(28-24)12-33-15(3)22(31)26-17-6-4-5-7-18(17)29-10-8-16(9-11-29)21(25)30/h4-7,15-16H,8-12H2,1-3H3,(H2,25,30)(H,26,31)(H,27,28,32)/t15-/m0/s1
• InChIKey: SLTNYWHZEFFFJP-HNNXBMFYSA-N
• XLogP: 3.56
• TPSA: 121.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide (CID 52909355) is 1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide is Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccccc3N3CCC(C(N)=O)CC3)[nH]c(=O)c2c1C.

What is the InChIKey of 1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide?

The InChIKey is SLTNYWHZEFFFJP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H29N5O3S2/c1-13-14(2)34-24-20(13)23(32)27-19(28-24)12-33-15(3)22(31)26-17-6-4-5-7-18(17)29-10-8-16(9-11-29)21(25)30/h4-7,15-16H,8-12H2,1-3H3,(H2,25,30)(H,26,31)(H,27,28,32)/t15-/m0/s1.

What are the key properties of 1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide?

1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 52909355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).