[2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

C19H25N3O4S2 — CID 7624875

About [2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

[2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (PubChem CID 7624875) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

Molecular Properties

• Compound Name: [2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
• PubChem CID: 7624875
• Molecular Formula: C19H25N3O4S2
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.13
• IUPAC Name: [2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
• SMILES: CCCNC(=O)COC(=O)[C@H](C)SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
• InChI: InChI=1S/C19H25N3O4S2/c1-3-8-20-15(23)9-26-19(25)11(2)27-10-14-21-17(24)16-12-6-4-5-7-13(12)28-18(16)22-14/h11H,3-10H2,1-2H3,(H,20,23)(H,21,22,24)/t11-/m0/s1
• InChIKey: BNWBWXBMXPSHQX-NSHDSACASA-N
• XLogP: 2.55
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

The IUPAC name of [2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (CID 7624875) is [2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

The canonical SMILES for [2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is CCCNC(=O)COC(=O)[C@H](C)SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3.

What is the InChIKey of [2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

The InChIKey is BNWBWXBMXPSHQX-NSHDSACASA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-3-8-20-15(23)9-26-19(25)11(2)27-10-14-21-17(24)16-12-6-4-5-7-13(12)28-18(16)22-14/h11H,3-10H2,1-2H3,(H,20,23)(H,21,22,24)/t11-/m0/s1.

What are the key properties of [2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?

[2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate has a molecular weight of 423.56 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(propylamino)ethyl] (2S)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 7624875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).