(2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

C24H26N4O3S2 — CID 29420305

About (2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide

(2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 29420305) has the molecular formula C24H26N4O3S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• PubChem CID: 29420305
• Molecular Formula: C24H26N4O3S2
• Molecular Weight: 482.63 g/mol
• Exact Mass: 482.14
• IUPAC Name: (2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
• SMILES: C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC[C@@H](c1ccco1)N(C)C
• InChI: InChI=1S/C24H26N4O3S2/c1-15(22(29)25-12-18(28(2)3)19-10-7-11-31-19)32-14-20-26-23(30)21-17(13-33-24(21)27-20)16-8-5-4-6-9-16/h4-11,13,15,18H,12,14H2,1-3H3,(H,25,29)(H,26,27,30)/t15-,18-/m0/s1
• InChIKey: WRYCUFKRUXWDCT-YJBOKZPZSA-N
• XLogP: 4.29
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.63
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The IUPAC name of (2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 29420305) is (2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The canonical SMILES for (2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC[C@@H](c1ccco1)N(C)C.

What is the InChIKey of (2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

The InChIKey is WRYCUFKRUXWDCT-YJBOKZPZSA-N. The full InChI is InChI=1S/C24H26N4O3S2/c1-15(22(29)25-12-18(28(2)3)19-10-7-11-31-19)32-14-20-26-23(30)21-17(13-33-24(21)27-20)16-8-5-4-6-9-16/h4-11,13,15,18H,12,14H2,1-3H3,(H,25,29)(H,26,27,30)/t15-,18-/m0/s1.

What are the key properties of (2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?

(2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 482.63 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 29420305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).