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

C25H34ClN3O3S — CID 93166950

About 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chloro-3-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-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea (PubChem CID 93166950) has the molecular formula C25H34ClN3O3S and a molecular weight of 492.09 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chloro-3-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-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea
• PubChem CID: 93166950
• Molecular Formula: C25H34ClN3O3S
• Molecular Weight: 492.09 g/mol
• Exact Mass: 491.20
• IUPAC Name: 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chloro-3-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(Cl)c(C)c1)C(=O)NC(C)C
• InChI: InChI=1S/C25H34ClN3O3S/c1-6-18(5)29(25(31)27-16(2)3)14-24(30)28-11-9-23-20(10-12-33-23)22(28)15-32-19-7-8-21(26)17(4)13-19/h7-8,10,12-13,16,18,22H,6,9,11,14-15H2,1-5H3,(H,27,31)/t18-,22+/m0/s1
• InChIKey: KNMKFOYMSLGFIX-PGRDOPGGSA-N
• XLogP: 5.43
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.09
LogP ≤ 5	5.43
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-chloro-3-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-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea (CID 93166950) is 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chloro-3-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-[(4S)-4-[(4-chloro-3-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-[(4S)-4-[(4-chloro-3-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(Cl)c(C)c1)C(=O)NC(C)C.

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

The InChIKey is KNMKFOYMSLGFIX-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H34ClN3O3S/c1-6-18(5)29(25(31)27-16(2)3)14-24(30)28-11-9-23-20(10-12-33-23)22(28)15-32-19-7-8-21(26)17(4)13-19/h7-8,10,12-13,16,18,22H,6,9,11,14-15H2,1-5H3,(H,27,31)/t18-,22+/m0/s1.

What are the key properties of 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chloro-3-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-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea has a molecular weight of 492.09 g/mol, XLogP of 5.43, 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-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-propan-2-ylurea is sourced from PubChem (CID 93166950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).