3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea

C27H38ClN3O3S — CID 93166974

About 3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea

3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea (PubChem CID 93166974) has the molecular formula C27H38ClN3O3S and a molecular weight of 520.14 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea
• PubChem CID: 93166974
• Molecular Formula: C27H38ClN3O3S
• Molecular Weight: 520.14 g/mol
• Exact Mass: 519.23
• IUPAC Name: 3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea
• SMILES: CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C27H38ClN3O3S/c1-7-18(2)15-30(26(33)29-27(4,5)6)16-25(32)31-12-10-24-21(11-13-35-24)23(31)17-34-20-8-9-22(28)19(3)14-20/h8-9,11,13-14,18,23H,7,10,12,15-17H2,1-6H3,(H,29,33)/t18-,23-/m0/s1
• InChIKey: FSKQXXUXMHRREJ-MBSDFSHPSA-N
• XLogP: 6.07
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.14
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea?

The IUPAC name of 3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea (CID 93166974) is 3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea.

What is the SMILES notation for 3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea?

The canonical SMILES for 3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea is CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1)C(=O)NC(C)(C)C.

What is the InChIKey of 3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea?

The InChIKey is FSKQXXUXMHRREJ-MBSDFSHPSA-N. The full InChI is InChI=1S/C27H38ClN3O3S/c1-7-18(2)15-30(26(33)29-27(4,5)6)16-25(32)31-12-10-24-21(11-13-35-24)23(31)17-34-20-8-9-22(28)19(3)14-20/h8-9,11,13-14,18,23H,7,10,12,15-17H2,1-6H3,(H,29,33)/t18-,23-/m0/s1.

What are the key properties of 3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea?

3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea has a molecular weight of 520.14 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2S)-2-methylbutyl]urea is sourced from PubChem (CID 93166974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).