1-[(2S)-butan-2-yl]-3-ethyl-1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea

C24H33N3O4S — CID 93171619

About 1-[(2S)-butan-2-yl]-3-ethyl-1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea

1-[(2S)-butan-2-yl]-3-ethyl-1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (PubChem CID 93171619) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-ethyl-1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-butan-2-yl]-3-ethyl-1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• PubChem CID: 93171619
• Molecular Formula: C24H33N3O4S
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.22
• IUPAC Name: 1-[(2S)-butan-2-yl]-3-ethyl-1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• SMILES: CCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)[C@@H](C)CC
• InChI: InChI=1S/C24H33N3O4S/c1-5-17(3)27(24(29)25-6-2)15-23(28)26-13-11-22-18(12-14-32-22)19(26)16-31-21-10-8-7-9-20(21)30-4/h7-10,12,14,17,19H,5-6,11,13,15-16H2,1-4H3,(H,25,29)/t17-,19+/m0/s1
• InChIKey: ZDIJENKZIMOMEF-PKOBYXMFSA-N
• XLogP: 4.09
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-butan-2-yl]-3-ethyl-1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (CID 93171619) is 1-[(2S)-butan-2-yl]-3-ethyl-1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea.

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

The canonical SMILES for 1-[(2S)-butan-2-yl]-3-ethyl-1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is CCNC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1OC)[C@@H](C)CC.

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

The InChIKey is ZDIJENKZIMOMEF-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-5-17(3)27(24(29)25-6-2)15-23(28)26-13-11-22-18(12-14-32-22)19(26)16-31-21-10-8-7-9-20(21)30-4/h7-10,12,14,17,19H,5-6,11,13,15-16H2,1-4H3,(H,25,29)/t17-,19+/m0/s1.

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

1-[(2S)-butan-2-yl]-3-ethyl-1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea has a molecular weight of 459.61 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-butan-2-yl]-3-ethyl-1-[2-[(4S)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 93171619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).