1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea

C24H32FN3O3S — CID 93172378

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

1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea (PubChem CID 93172378) has the molecular formula C24H32FN3O3S and a molecular weight of 461.60 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
• PubChem CID: 93172378
• Molecular Formula: C24H32FN3O3S
• Molecular Weight: 461.60 g/mol
• Exact Mass: 461.21
• IUPAC Name: 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)NC(C)C
• InChI: InChI=1S/C24H32FN3O3S/c1-5-17(4)28(24(30)26-16(2)3)14-23(29)27-12-10-22-20(11-13-32-22)21(27)15-31-19-8-6-18(25)7-9-19/h6-9,11,13,16-17,21H,5,10,12,14-15H2,1-4H3,(H,26,30)/t17-,21+/m0/s1
• InChIKey: KDDCTRPIHZHKTF-LAUBAEHRSA-N
• XLogP: 4.61
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.60
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea (CID 93172378) is 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea.

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

The canonical SMILES for 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)NC(C)C.

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

The InChIKey is KDDCTRPIHZHKTF-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H32FN3O3S/c1-5-17(4)28(24(30)26-16(2)3)14-23(29)27-12-10-22-20(11-13-32-22)21(27)15-31-19-8-6-18(25)7-9-19/h6-9,11,13,16-17,21H,5,10,12,14-15H2,1-4H3,(H,26,30)/t17-,21+/m0/s1.

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

1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea has a molecular weight of 461.60 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea is sourced from PubChem (CID 93172378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).