tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate

C27H32FN5O6S — CID 142528421

About tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate (PubChem CID 142528421) has the molecular formula C27H32FN5O6S and a molecular weight of 573.65 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate
• PubChem CID: 142528421
• Molecular Formula: C27H32FN5O6S
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.21
• IUPAC Name: tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc2c(N)c(C(=O)NC3COc4cc(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3(O)O)sc2n1
• InChI: InChI=1S/C27H32FN5O6S/c1-14-5-6-16-21(29)22(40-24(16)30-14)23(34)31-19-13-38-18-12-15(11-17(28)20(18)27(19,36)37)32-7-9-33(10-8-32)25(35)39-26(2,3)4/h5-6,11-12,19,36-37H,7-10,13,29H2,1-4H3,(H,31,34)
• InChIKey: XRXXKKHMUVUTJZ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 150.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate (CID 142528421) is tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate is Cc1ccc2c(N)c(C(=O)NC3COc4cc(N5CCN(C(=O)OC(C)(C)C)CC5)cc(F)c4C3(O)O)sc2n1.

What is the InChIKey of tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate?

The InChIKey is XRXXKKHMUVUTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O6S/c1-14-5-6-16-21(29)22(40-24(16)30-14)23(34)31-19-13-38-18-12-15(11-17(28)20(18)27(19,36)37)32-7-9-33(10-8-32)25(35)39-26(2,3)4/h5-6,11-12,19,36-37H,7-10,13,29H2,1-4H3,(H,31,34).

What are the key properties of tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate has a molecular weight of 573.65 g/mol, XLogP of 2.71, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-4,4-dihydroxy-2,3-dihydrochromen-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142528421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).