(2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid

C16H19N3O4S2 — CID 119243664

About (2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid

(2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid (PubChem CID 119243664) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid
• PubChem CID: 119243664
• Molecular Formula: C16H19N3O4S2
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.08
• IUPAC Name: (2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid
• SMILES: C[C@@H](NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)O
• InChI: InChI=1S/C16H19N3O4S2/c1-8(16(22)23)17-12(20)7-24-6-11-18-14(21)13-9-4-2-3-5-10(9)25-15(13)19-11/h8H,2-7H2,1H3,(H,17,20)(H,22,23)(H,18,19,21)/t8-/m1/s1
• InChIKey: IPBKFHRVZRWUFX-MRVPVSSYSA-N
• XLogP: 1.69
• TPSA: 112.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid?

The IUPAC name of (2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid (CID 119243664) is (2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid.

What is the SMILES notation for (2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid?

The canonical SMILES for (2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid is C[C@@H](NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)O.

What is the InChIKey of (2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid?

The InChIKey is IPBKFHRVZRWUFX-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-8(16(22)23)17-12(20)7-24-6-11-18-14(21)13-9-4-2-3-5-10(9)25-15(13)19-11/h8H,2-7H2,1H3,(H,17,20)(H,22,23)(H,18,19,21)/t8-/m1/s1.

What are the key properties of (2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid?

(2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid has a molecular weight of 381.48 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119243664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).