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

C26H34N4O3S2 — CID 147045967

IUPACtert-butyl 2-[4-(butan-2-ylamino)-2-oxobutyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCC(C)NCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H34N4O3S2/c1-6-16(2)28-11-7-17(31)13-21-23(24-29-19-14-27-10-8-20(19)35-24)18-9-12-30(15-22(18)34-21)25(32)33-26(3,4)5/h8,10,14,16,28H,6-7,9,11-13,15H2,1-5H3
InChIKeyBAJLLEZOMVGXMC-UHFFFAOYSA-N
MW514.72 g/mol
LogP5.60
Rot. Bonds8

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

tert-butyl 2-[4-(butan-2-ylamino)-2-oxobutyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 147045967) has the molecular formula C26H34N4O3S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is tert-butyl 2-[4-(butan-2-ylamino)-2-oxobutyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(butan-2-ylamino)-2-oxobutyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID147045967
Molecular FormulaC26H34N4O3S2
Molecular Weight514.72 g/mol
Exact Mass514.21
IUPAC Nametert-butyl 2-[4-(butan-2-ylamino)-2-oxobutyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCCC(C)NCCC(=O)Cc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H34N4O3S2/c1-6-16(2)28-11-7-17(31)13-21-23(24-29-19-14-27-10-8-20(19)35-24)18-9-12-30(15-22(18)34-21)25(32)33-26(3,4)5/h8,10,14,16,28H,6-7,9,11-13,15H2,1-5H3
InChIKeyBAJLLEZOMVGXMC-UHFFFAOYSA-N
XLogP5.60
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(butan-2-ylamino)-2-oxobutyl]-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-[4-(butan-2-ylamino)-2-oxobutyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 147045967) is tert-butyl 2-[4-(butan-2-ylamino)-2-oxobutyl]-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-[4-(butan-2-ylamino)-2-oxobutyl]-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-[4-(butan-2-ylamino)-2-oxobutyl]-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)Cc1sc2c(c1-c1nc3cnccc3s1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[4-(butan-2-ylamino)-2-oxobutyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is BAJLLEZOMVGXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3S2/c1-6-16(2)28-11-7-17(31)13-21-23(24-29-19-14-27-10-8-20(19)35-24)18-9-12-30(15-22(18)34-21)25(32)33-26(3,4)5/h8,10,14,16,28H,6-7,9,11-13,15H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(butan-2-ylamino)-2-oxobutyl]-3-([1,3]thiazolo[4,5-c]pyridin-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-[4-(butan-2-ylamino)-2-oxobutyl]-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 514.72 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(butan-2-ylamino)-2-oxobutyl]-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 147045967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).