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

C25H35N3O3S — CID 93171990

About 1-[(2S)-butan-2-yl]-1-[2-[(4R)-4-[(4-methylphenoxy)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-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea (PubChem CID 93171990) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-1-[2-[(4R)-4-[(4-methylphenoxy)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-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
• PubChem CID: 93171990
• Molecular Formula: C25H35N3O3S
• Molecular Weight: 457.64 g/mol
• Exact Mass: 457.24
• IUPAC Name: 1-[(2S)-butan-2-yl]-1-[2-[(4R)-4-[(4-methylphenoxy)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(C)cc1)C(=O)NC(C)C
• InChI: InChI=1S/C25H35N3O3S/c1-6-19(5)28(25(30)26-17(2)3)15-24(29)27-13-11-23-21(12-14-32-23)22(27)16-31-20-9-7-18(4)8-10-20/h7-10,12,14,17,19,22H,6,11,13,15-16H2,1-5H3,(H,26,30)/t19-,22-/m0/s1
• InChIKey: VBCNJHMXZJUULE-UGKGYDQZSA-N
• XLogP: 4.78
• 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	457.64
LogP ≤ 5	4.78
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-[(4R)-4-[(4-methylphenoxy)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-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea (CID 93171990) is 1-[(2S)-butan-2-yl]-1-[2-[(4R)-4-[(4-methylphenoxy)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-[(4R)-4-[(4-methylphenoxy)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-[(4R)-4-[(4-methylphenoxy)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(C)cc1)C(=O)NC(C)C.

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

The InChIKey is VBCNJHMXZJUULE-UGKGYDQZSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-6-19(5)28(25(30)26-17(2)3)15-24(29)27-13-11-23-21(12-14-32-23)22(27)16-31-20-9-7-18(4)8-10-20/h7-10,12,14,17,19,22H,6,11,13,15-16H2,1-5H3,(H,26,30)/t19-,22-/m0/s1.

What are the key properties of 1-[(2S)-butan-2-yl]-1-[2-[(4R)-4-[(4-methylphenoxy)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-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea has a molecular weight of 457.64 g/mol, XLogP of 4.78, 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-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea is sourced from PubChem (CID 93171990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).