1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea

C25H35N3O4S — CID 46012566

About 1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea

1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea (PubChem CID 46012566) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea
• PubChem CID: 46012566
• Molecular Formula: C25H35N3O4S
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.23
• IUPAC Name: 1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea
• SMILES: CCCNC(=O)N(CC(=O)N1CCc2sccc2C1COc1ccccc1OC)C(C)(C)C
• InChI: InChI=1S/C25H35N3O4S/c1-6-13-26-24(30)28(25(2,3)4)16-23(29)27-14-11-22-18(12-15-33-22)19(27)17-32-21-10-8-7-9-20(21)31-5/h7-10,12,15,19H,6,11,13-14,16-17H2,1-5H3,(H,26,30)
• InChIKey: ZVBJMRVDOFTZLI-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea?

The IUPAC name of 1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea (CID 46012566) is 1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea.

What is the SMILES notation for 1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea?

The canonical SMILES for 1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea is CCCNC(=O)N(CC(=O)N1CCc2sccc2C1COc1ccccc1OC)C(C)(C)C.

What is the InChIKey of 1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea?

The InChIKey is ZVBJMRVDOFTZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-6-13-26-24(30)28(25(2,3)4)16-23(29)27-14-11-22-18(12-15-33-22)19(27)17-32-21-10-8-7-9-20(21)31-5/h7-10,12,15,19H,6,11,13-14,16-17H2,1-5H3,(H,26,30).

What are the key properties of 1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea?

1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea has a molecular weight of 473.64 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-1-[2-[4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propylurea is sourced from PubChem (CID 46012566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).