3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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

C49H64N8O4S4 — CID 157229837

About 3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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

3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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 (PubChem CID 157229837) has the molecular formula C49H64N8O4S4 and a molecular weight of 957.37 g/mol. Its IUPAC name is 3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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.

Molecular Properties

• Compound Name: 3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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
• PubChem CID: 157229837
• Molecular Formula: C49H64N8O4S4
• Molecular Weight: 957.37 g/mol
• Exact Mass: 956.39
• IUPAC Name: 3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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
• SMILES: CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCNC2
• InChI: InChI=1S/C27H36N4O3S2.C22H28N4OS2/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;1-4-14(3)24-10-8-19(27)26-22-20(15-7-9-23-12-18(15)29-22)21-25-16-11-13(2)5-6-17(16)28-21/h8-9,14,17,28H,7,10-13,15H2,1-6H3,(H,30,32);5-6,11,14,23-24H,4,7-10,12H2,1-3H3,(H,26,27)/t17-;14-/m11/s1
• InChIKey: ATYXPNBTHYRFBS-YXVKPHOCSA-N
• XLogP: 11.04
• TPSA: 149.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.37
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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?

The IUPAC name of 3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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 (CID 157229837) is 3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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.

What is the SMILES notation for 3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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?

The canonical SMILES for 3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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 is CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C)ccc3s1)CCNC2.

What is the InChIKey of 3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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?

The InChIKey is ATYXPNBTHYRFBS-YXVKPHOCSA-N. The full InChI is InChI=1S/C27H36N4O3S2.C22H28N4OS2/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;1-4-14(3)24-10-8-19(27)26-22-20(15-7-9-23-12-18(15)29-22)21-25-16-11-13(2)5-6-17(16)28-21/h8-9,14,17,28H,7,10-13,15H2,1-6H3,(H,30,32);5-6,11,14,23-24H,4,7-10,12H2,1-3H3,(H,26,27)/t17-;14-/m11/s1.

What are the key properties of 3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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?

3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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 has a molecular weight of 957.37 g/mol, XLogP of 11.04, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-butan-2-yl]amino]-N-[3-(5-methyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]propanamide;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 is sourced from PubChem (CID 157229837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).