tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate

C27H30ClN5O6S3 — CID 164550065

About tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate

tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate (PubChem CID 164550065) has the molecular formula C27H30ClN5O6S3 and a molecular weight of 652.22 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate
• PubChem CID: 164550065
• Molecular Formula: C27H30ClN5O6S3
• Molecular Weight: 652.22 g/mol
• Exact Mass: 651.10
• IUPAC Name: tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate
• SMILES: Cc1nc(C)c(Cn2c(=O)n(Cc3ccc(Cl)nc3)c(=O)c3cc(S(=O)(=O)N(C(=O)OC(C)(C)C)C4(C)CC4)sc32)s1
• InChI: InChI=1S/C27H30ClN5O6S3/c1-15-19(40-16(2)30-15)14-32-23-18(22(34)31(24(32)35)13-17-7-8-20(28)29-12-17)11-21(41-23)42(37,38)33(27(6)9-10-27)25(36)39-26(3,4)5/h7-8,11-12H,9-10,13-14H2,1-6H3
• InChIKey: SEIJDRDFUHBJNV-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 133.46 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.22
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate?

The IUPAC name of tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate (CID 164550065) is tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate.

What is the SMILES notation for tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate?

The canonical SMILES for tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate is Cc1nc(C)c(Cn2c(=O)n(Cc3ccc(Cl)nc3)c(=O)c3cc(S(=O)(=O)N(C(=O)OC(C)(C)C)C4(C)CC4)sc32)s1.

What is the InChIKey of tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate?

The InChIKey is SEIJDRDFUHBJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O6S3/c1-15-19(40-16(2)30-15)14-32-23-18(22(34)31(24(32)35)13-17-7-8-20(28)29-12-17)11-21(41-23)42(37,38)33(27(6)9-10-27)25(36)39-26(3,4)5/h7-8,11-12H,9-10,13-14H2,1-6H3.

What are the key properties of tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate?

tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate has a molecular weight of 652.22 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(6-chloro-3-pyridinyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]sulfonyl-N-(1-methylcyclopropyl)carbamate is sourced from PubChem (CID 164550065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).