N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide

C20H16ClN5O5S — CID 46202806

About N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide

N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 46202806) has the molecular formula C20H16ClN5O5S and a molecular weight of 473.90 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide
• PubChem CID: 46202806
• Molecular Formula: C20H16ClN5O5S
• Molecular Weight: 473.90 g/mol
• Exact Mass: 473.06
• IUPAC Name: N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide
• SMILES: COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc(Cl)nc4)sc3c2=O)nc1OC
• InChI: InChI=1S/C20H16ClN5O5S/c1-30-12-4-6-15(25-18(12)31-2)26-19(28)16-11(24-20(26)29)7-13(32-16)17(27)23-9-10-3-5-14(21)22-8-10/h3-8H,9H2,1-2H3,(H,23,27)(H,24,29)
• InChIKey: YSXCSKQPEVBRAA-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.90
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide (CID 46202806) is N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide is COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc(Cl)nc4)sc3c2=O)nc1OC.

What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide?

The InChIKey is YSXCSKQPEVBRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O5S/c1-30-12-4-6-15(25-18(12)31-2)26-19(28)16-11(24-20(26)29)7-13(32-16)17(27)23-9-10-3-5-14(21)22-8-10/h3-8H,9H2,1-2H3,(H,23,27)(H,24,29).

What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide?

N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 473.90 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-3-pyridinyl)methyl]-3-(5,6-dimethoxy-2-pyridinyl)-2,4-dioxo-1H-thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46202806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).