sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide

C77H72F3N12NaO13S3 — CID 161466874

About sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide

sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 161466874) has the molecular formula C77H72F3N12NaO13S3 and a molecular weight of 1549.68 g/mol. Its IUPAC name is sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

• Compound Name: sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
• PubChem CID: 161466874
• Molecular Formula: C77H72F3N12NaO13S3
• Molecular Weight: 1549.68 g/mol
• Exact Mass: 1548.44
• IUPAC Name: sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide
• SMILES: CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2ccsc2n1.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3sccc23)c1.O=CC(F)(F)F.[Na+].[OH-]
• InChI: InChI=1S/C29H30N4O5S.C24H22N4O3S.C22H18N4O3S.C2HF3O.Na.H2O/c1-5-37-23(34)16-19-10-6-7-12-22(19)31-26(35)25-32-24(21-13-14-39-27(21)33-25)20-11-8-9-18(15-20)17-30-28(36)38-29(2,3)4;1-2-31-20(29)13-16-7-3-4-9-19(16)26-23(30)22-27-21(18-10-11-32-24(18)28-22)17-8-5-6-15(12-17)14-25;23-12-13-4-3-6-15(10-13)19-16-8-9-30-22(16)26-20(25-19)21(29)24-17-7-2-1-5-14(17)11-18(27)28;3-2(4,5)1-6;;/h6-15H,5,16-17H2,1-4H3,(H,30,36)(H,31,35);3-12H,2,13-14,25H2,1H3,(H,26,30);1-10H,11-12,23H2,(H,24,29)(H,27,28);1H;;1H2/q;;;;+1;/p-1
• InChIKey: WCNZRKXZJLWFHN-UHFFFAOYSA-M
• XLogP: 11.19
• TPSA: 391.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1549.68
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The IUPAC name of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide (CID 161466874) is sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide.

What is the SMILES notation for sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The canonical SMILES for sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide is CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CN)c2)c2ccsc2n1.CCOC(=O)Cc1ccccc1NC(=O)c1nc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2ccsc2n1.NCc1cccc(-c2nc(C(=O)Nc3ccccc3CC(=O)O)nc3sccc23)c1.O=CC(F)(F)F.[Na+].[OH-].

What is the InChIKey of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

The InChIKey is WCNZRKXZJLWFHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30N4O5S.C24H22N4O3S.C22H18N4O3S.C2HF3O.Na.H2O/c1-5-37-23(34)16-19-10-6-7-12-22(19)31-26(35)25-32-24(21-13-14-39-27(21)33-25)20-11-8-9-18(15-20)17-30-28(36)38-29(2,3)4;1-2-31-20(29)13-16-7-3-4-9-19(16)26-23(30)22-27-21(18-10-11-32-24(18)28-22)17-8-5-6-15(12-17)14-25;23-12-13-4-3-6-15(10-13)19-16-8-9-30-22(16)26-20(25-19)21(29)24-17-7-2-1-5-14(17)11-18(27)28;3-2(4,5)1-6;;/h6-15H,5,16-17H2,1-4H3,(H,30,36)(H,31,35);3-12H,2,13-14,25H2,1H3,(H,26,30);1-10H,11-12,23H2,(H,24,29)(H,27,28);1H;;1H2/q;;;;+1;/p-1.

What are the key properties of sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide?

sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 1549.68 g/mol, XLogP of 11.19, 21 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;ethyl 2-[2-[[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-2-carbonyl]amino]phenyl]acetate;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 161466874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).