(2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C54H72N8O6S4 — CID 159243306

About (2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

(2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 159243306) has the molecular formula C54H72N8O6S4 and a molecular weight of 1057.49 g/mol. Its IUPAC name is (2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: (2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 159243306
• Molecular Formula: C54H72N8O6S4
• Molecular Weight: 1057.49 g/mol
• Exact Mass: 1056.45
• IUPAC Name: (2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: C=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC[C@@H](C)N.CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C27H36N4O3S2.C23H25N3O3S2.C4H11N/c1-7-17(3)28-12-10-22(32)30-25-23(24-29-19-14-16(2)8-9-20(19)35-24)18-11-13-31(15-21(18)36-25)26(33)34-27(4,5)6;1-6-18(27)25-21-19(20-24-15-11-13(2)7-8-16(15)30-20)14-9-10-26(12-17(14)31-21)22(28)29-23(3,4)5;1-3-4(2)5/h8-9,14,17,28H,7,10-13,15H2,1-6H3,(H,30,32);6-8,11H,1,9-10,12H2,2-5H3,(H,25,27);4H,3,5H2,1-2H3/t17-;;4-/m1.1/s1
• InChIKey: KUJCLZICTBIDQD-YGEAXZEBSA-N
• XLogP: 12.84
• TPSA: 181.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.49
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of (2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 159243306) is (2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for (2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for (2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C=CC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC[C@@H](C)N.CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of (2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is KUJCLZICTBIDQD-YGEAXZEBSA-N. The full InChI is InChI=1S/C27H36N4O3S2.C23H25N3O3S2.C4H11N/c1-7-17(3)28-12-10-22(32)30-25-23(24-29-19-14-16(2)8-9-20(19)35-24)18-11-13-31(15-21(18)36-25)26(33)34-27(4,5)6;1-6-18(27)25-21-19(20-24-15-11-13(2)7-8-16(15)30-20)14-9-10-26(12-17(14)31-21)22(28)29-23(3,4)5;1-3-4(2)5/h8-9,14,17,28H,7,10-13,15H2,1-6H3,(H,30,32);6-8,11H,1,9-10,12H2,2-5H3,(H,25,27);4H,3,5H2,1-2H3/t17-;;4-/m1.1/s1.

What are the key properties of (2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

(2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 1057.49 g/mol, XLogP of 12.84, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-butan-2-amine;tert-butyl 2-[3-[[(2R)-butan-2-yl]amino]propanoylamino]-3-(5-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 3-(5-methyl-1,3-benzothiazol-2-yl)-2-(prop-2-enoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 159243306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).