3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C24H27N5O2S — CID 137488887

About 3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 137488887) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 137488887
• Molecular Formula: C24H27N5O2S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.19
• IUPAC Name: 3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5C[C@H]6CCNC[C@H]65)ccc4C3)sc2n1
• InChI: InChI=1S/C24H27N5O2S/c1-13-2-5-18-21(25)22(32-24(18)27-13)23(30)28-16-8-14-3-4-17(9-20(14)31-12-16)29-11-15-6-7-26-10-19(15)29/h2-5,9,15-16,19,26H,6-8,10-12,25H2,1H3,(H,28,30)/t15-,16-,19-/m1/s1
• InChIKey: MRRFNVKVLAFXIG-GPMSIDNRSA-N
• XLogP: 2.72
• TPSA: 92.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 137488887) is 3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1ccc2c(N)c(C(=O)N[C@H]3COc4cc(N5C[C@H]6CCNC[C@H]65)ccc4C3)sc2n1.

What is the InChIKey of 3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is MRRFNVKVLAFXIG-GPMSIDNRSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-13-2-5-18-21(25)22(32-24(18)27-13)23(30)28-16-8-14-3-4-17(9-20(14)31-12-16)29-11-15-6-7-26-10-19(15)29/h2-5,9,15-16,19,26H,6-8,10-12,25H2,1H3,(H,28,30)/t15-,16-,19-/m1/s1.

What are the key properties of 3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(3R)-7-[(1S,6R)-3,8-diazabicyclo[4.2.0]octan-8-yl]-3,4-dihydro-2H-chromen-3-yl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 137488887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).