(1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate

C16H16N4O6S3 — CID 175472582

About (1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate

(1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate (PubChem CID 175472582) has the molecular formula C16H16N4O6S3 and a molecular weight of 456.53 g/mol. Its IUPAC name is (1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate
• PubChem CID: 175472582
• Molecular Formula: C16H16N4O6S3
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.02
• IUPAC Name: (1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate
• SMILES: Cc1ncc(Cn2c(=O)[nH]c3sc(S(=O)(=O)OC(=O)NC4(C)CC4)cc3c2=O)s1
• InChI: InChI=1S/C16H16N4O6S3/c1-8-17-6-9(27-8)7-20-13(21)10-5-11(28-12(10)18-14(20)22)29(24,25)26-15(23)19-16(2)3-4-16/h5-6H,3-4,7H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: VKCHFPXHZCAVPH-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 140.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate?

The IUPAC name of (1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate (CID 175472582) is (1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate.

What is the SMILES notation for (1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate?

The canonical SMILES for (1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate is Cc1ncc(Cn2c(=O)[nH]c3sc(S(=O)(=O)OC(=O)NC4(C)CC4)cc3c2=O)s1.

What is the InChIKey of (1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate?

The InChIKey is VKCHFPXHZCAVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6S3/c1-8-17-6-9(27-8)7-20-13(21)10-5-11(28-12(10)18-14(20)22)29(24,25)26-15(23)19-16(2)3-4-16/h5-6H,3-4,7H2,1-2H3,(H,18,22)(H,19,23).

What are the key properties of (1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate?

(1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate has a molecular weight of 456.53 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl)carbamoyl 3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-sulfonate is sourced from PubChem (CID 175472582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).