(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate

C18H17ClN4O5S2 — CID 136674330

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 136674330) has the molecular formula C18H17ClN4O5S2 and a molecular weight of 468.94 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 136674330
• Molecular Formula: C18H17ClN4O5S2
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.03
• IUPAC Name: (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C18H17ClN4O5S2/c1-10-12(17(19)23(22-10)11-5-7-30(26,27)9-11)2-3-15(24)28-8-14-20-13-4-6-29-16(13)18(25)21-14/h2-4,6,11H,5,7-9H2,1H3,(H,20,21,25)/b3-2+/t11-/m1/s1
• InChIKey: DJDWSOVWNCSINC-KXMPLOMGSA-N
• XLogP: 2.26
• TPSA: 124.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 136674330) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1nc2ccsc2c(=O)[nH]1.

What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is DJDWSOVWNCSINC-KXMPLOMGSA-N. The full InChI is InChI=1S/C18H17ClN4O5S2/c1-10-12(17(19)23(22-10)11-5-7-30(26,27)9-11)2-3-15(24)28-8-14-20-13-4-6-29-16(13)18(25)21-14/h2-4,6,11H,5,7-9H2,1H3,(H,20,21,25)/b3-2+/t11-/m1/s1.

What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 468.94 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 136674330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).