3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane

C75H98BrN15O9S3 — CID 158302957

About 3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane

3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane (PubChem CID 158302957) has the molecular formula C75H98BrN15O9S3 and a molecular weight of 1529.81 g/mol. Its IUPAC name is 3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane.

Molecular Properties

• Compound Name: 3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane
• PubChem CID: 158302957
• Molecular Formula: C75H98BrN15O9S3
• Molecular Weight: 1529.81 g/mol
• Exact Mass: 1527.60
• IUPAC Name: 3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane
• SMILES: C.C.Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(Br)c3)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(O)c3)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(O)c3)sc2n1
• InChI: InChI=1S/C26H32BrN5O3S.C26H33N5O4S.C21H25N5O2S.2CH4/c1-16-5-7-18-21(28)22(36-24(18)30-16)23(33)29-10-9-17-6-8-20(19(27)15-17)31-11-13-32(14-12-31)25(34)35-26(2,3)4;1-16-5-7-18-21(27)22(36-24(18)29-16)23(33)28-10-9-17-6-8-19(20(32)15-17)30-11-13-31(14-12-30)25(34)35-26(2,3)4;1-13-2-4-15-18(22)19(29-21(15)25-13)20(28)24-7-6-14-3-5-16(17(27)12-14)26-10-8-23-9-11-26;;/h5-8,15H,9-14,28H2,1-4H3,(H,29,33);5-8,15,32H,9-14,27H2,1-4H3,(H,28,33);2-5,12,23,27H,6-11,22H2,1H3,(H,24,28);2*1H4
• InChIKey: GMSJURBCSXACLT-UHFFFAOYSA-N
• XLogP: 12.45
• TPSA: 325.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1529.81
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane?

The IUPAC name of 3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane (CID 158302957) is 3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane.

What is the SMILES notation for 3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane?

The canonical SMILES for 3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane is C.C.Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(Br)c3)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(O)c3)sc2n1.Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(O)c3)sc2n1.

What is the InChIKey of 3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane?

The InChIKey is GMSJURBCSXACLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O3S.C26H33N5O4S.C21H25N5O2S.2CH4/c1-16-5-7-18-21(28)22(36-24(18)30-16)23(33)29-10-9-17-6-8-20(19(27)15-17)31-11-13-32(14-12-31)25(34)35-26(2,3)4;1-16-5-7-18-21(27)22(36-24(18)29-16)23(33)28-10-9-17-6-8-19(20(32)15-17)30-11-13-31(14-12-30)25(34)35-26(2,3)4;1-13-2-4-15-18(22)19(29-21(15)25-13)20(28)24-7-6-14-3-5-16(17(27)12-14)26-10-8-23-9-11-26;;/h5-8,15H,9-14,28H2,1-4H3,(H,29,33);5-8,15,32H,9-14,27H2,1-4H3,(H,28,33);2-5,12,23,27H,6-11,22H2,1H3,(H,24,28);2*1H4.

What are the key properties of 3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane?

3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane has a molecular weight of 1529.81 g/mol, XLogP of 12.45, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-(3-hydroxy-4-piperazin-1-ylphenyl)ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-bromophenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[2-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]ethyl]-2-hydroxyphenyl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 158302957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).