benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate

C30H28F3N5O4S — CID 137480759

About benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate

benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate (PubChem CID 137480759) has the molecular formula C30H28F3N5O4S and a molecular weight of 611.65 g/mol. Its IUPAC name is benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate
• PubChem CID: 137480759
• Molecular Formula: C30H28F3N5O4S
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.18
• IUPAC Name: benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate
• SMILES: Cc1ccc2c(N)c(C(=O)N[C@H]3COc4c(F)c(N5CCN(C(=O)OCc6ccccc6)CC5)c(F)c(F)c4C3)sc2n1
• InChI: InChI=1S/C30H28F3N5O4S/c1-16-7-8-19-24(34)27(43-29(19)35-16)28(39)36-18-13-20-21(31)22(32)25(23(33)26(20)41-15-18)37-9-11-38(12-10-37)30(40)42-14-17-5-3-2-4-6-17/h2-8,18H,9-15,34H2,1H3,(H,36,39)/t18-/m1/s1
• InChIKey: QXRNADJDCCRXHZ-GOSISDBHSA-N
• XLogP: 4.80
• TPSA: 110.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate (CID 137480759) is benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4c(F)c(N5CCN(C(=O)OCc6ccccc6)CC5)c(F)c(F)c4C3)sc2n1.

What is the InChIKey of benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate?

The InChIKey is QXRNADJDCCRXHZ-GOSISDBHSA-N. The full InChI is InChI=1S/C30H28F3N5O4S/c1-16-7-8-19-24(34)27(43-29(19)35-16)28(39)36-18-13-20-21(31)22(32)25(23(33)26(20)41-15-18)37-9-11-38(12-10-37)30(40)42-14-17-5-3-2-4-6-17/h2-8,18H,9-15,34H2,1H3,(H,36,39)/t18-/m1/s1.

What are the key properties of benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate?

benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate has a molecular weight of 611.65 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(3R)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5,6,8-trifluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 137480759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).