tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine

C50H60N8O6S4 — CID 161194068

About tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine

tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine (PubChem CID 161194068) has the molecular formula C50H60N8O6S4 and a molecular weight of 997.35 g/mol. Its IUPAC name is tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine.

Molecular Properties

• Compound Name: tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine
• PubChem CID: 161194068
• Molecular Formula: C50H60N8O6S4
• Molecular Weight: 997.35 g/mol
• Exact Mass: 996.35
• IUPAC Name: tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine
• SMILES: C=CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CCc2c(sc(CC(=O)CCCC3CC3)c2-c2nc3cnccc3s2)C1.NC1CC1
• InChI: InChI=1S/C26H31N3O3S2.C21H22N4O3S2.C3H7N/c1-26(2,3)32-25(31)29-12-10-18-22(15-29)33-21(13-17(30)6-4-5-16-7-8-16)23(18)24-28-19-14-27-11-9-20(19)34-24;1-5-16(26)24-19-17(18-23-13-10-22-8-6-14(13)29-18)12-7-9-25(11-15(12)30-19)20(27)28-21(2,3)4;4-3-1-2-3/h9,11,14,16H,4-8,10,12-13,15H2,1-3H3;5-6,8,10H,1,7,9,11H2,2-4H3,(H,24,26);3H,1-2,4H2
• InChIKey: UUCOZIJUZROECY-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 182.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.35
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine?

The IUPAC name of tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine (CID 161194068) is tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine.

What is the SMILES notation for tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine?

The canonical SMILES for tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine is C=CC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1CCc2c(sc(CC(=O)CCCC3CC3)c2-c2nc3cnccc3s2)C1.NC1CC1.

What is the InChIKey of tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine?

The InChIKey is UUCOZIJUZROECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S2.C21H22N4O3S2.C3H7N/c1-26(2,3)32-25(31)29-12-10-18-22(15-29)33-21(13-17(30)6-4-5-16-7-8-16)23(18)24-28-19-14-27-11-9-20(19)34-24;1-5-16(26)24-19-17(18-23-13-10-22-8-6-14(13)29-18)12-7-9-25(11-15(12)30-19)20(27)28-21(2,3)4;4-3-1-2-3/h9,11,14,16H,4-8,10,12-13,15H2,1-3H3;5-6,8,10H,1,7,9,11H2,2-4H3,(H,24,26);3H,1-2,4H2.

What are the key properties of tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine?

tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine has a molecular weight of 997.35 g/mol, XLogP of 11.35, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(5-cyclopropyl-2-oxopentyl)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl 2-(prop-2-enoylamino)-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;cyclopropanamine is sourced from PubChem (CID 161194068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).