tert-butyl 2-[5-(butan-2-ylamino)-3-oxopentyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C27H36N4O3S2 — CID 147807021

About tert-butyl 2-[5-(butan-2-ylamino)-3-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-[5-(butan-2-ylamino)-3-oxopentyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 147807021) has the molecular formula C27H36N4O3S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is tert-butyl 2-[5-(butan-2-ylamino)-3-oxopentyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-(butan-2-ylamino)-3-oxopentyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 147807021
• Molecular Formula: C27H36N4O3S2
• Molecular Weight: 528.74 g/mol
• Exact Mass: 528.22
• IUPAC Name: tert-butyl 2-[5-(butan-2-ylamino)-3-oxopentyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCC(C)NCCC(=O)CCc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C27H36N4O3S2/c1-6-17(2)29-13-9-18(32)7-8-22-24(25-30-20-15-28-12-10-21(20)36-25)19-11-14-31(16-23(19)35-22)26(33)34-27(3,4)5/h10,12,15,17,29H,6-9,11,13-14,16H2,1-5H3
• InChIKey: HMQARMVAWWKYFU-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.74
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[5-(butan-2-ylamino)-3-oxopentyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 147807021) is tert-butyl 2-[5-(butan-2-ylamino)-3-oxopentyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

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

The canonical SMILES for tert-butyl 2-[5-(butan-2-ylamino)-3-oxopentyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCC(C)NCCC(=O)CCc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)C2.

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

The InChIKey is HMQARMVAWWKYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S2/c1-6-17(2)29-13-9-18(32)7-8-22-24(25-30-20-15-28-12-10-21(20)36-25)19-11-14-31(16-23(19)35-22)26(33)34-27(3,4)5/h10,12,15,17,29H,6-9,11,13-14,16H2,1-5H3.

What are the key properties of tert-butyl 2-[5-(butan-2-ylamino)-3-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-[5-(butan-2-ylamino)-3-oxopentyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 528.74 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-(butan-2-ylamino)-3-oxopentyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 147807021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).