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

C27H29Cl2N3O3S — CID 98272494

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

1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)urea (PubChem CID 98272494) has the molecular formula C27H29Cl2N3O3S and a molecular weight of 546.52 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)urea
• PubChem CID: 98272494
• Molecular Formula: C27H29Cl2N3O3S
• Molecular Weight: 546.52 g/mol
• Exact Mass: 545.13
• IUPAC Name: 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)urea
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C27H29Cl2N3O3S/c1-3-18(2)32(27(34)30-21-6-4-5-20(29)15-21)16-26(33)31-13-11-25-23(12-14-36-25)24(31)17-35-22-9-7-19(28)8-10-22/h4-10,12,14-15,18,24H,3,11,13,16-17H2,1-2H3,(H,30,34)/t18-,24+/m0/s1
• InChIKey: YVAUOKVKYRXFBR-MHECFPHRSA-N
• XLogP: 6.89
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	6.89
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-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)urea?

The IUPAC name of 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)urea (CID 98272494) is 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)urea.

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

The canonical SMILES for 1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)urea is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is YVAUOKVKYRXFBR-MHECFPHRSA-N. The full InChI is InChI=1S/C27H29Cl2N3O3S/c1-3-18(2)32(27(34)30-21-6-4-5-20(29)15-21)16-26(33)31-13-11-25-23(12-14-36-25)24(31)17-35-22-9-7-19(28)8-10-22/h4-10,12,14-15,18,24H,3,11,13,16-17H2,1-2H3,(H,30,34)/t18-,24+/m0/s1.

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

1-[(2S)-butan-2-yl]-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)urea has a molecular weight of 546.52 g/mol, XLogP of 6.89, 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-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-(3-chlorophenyl)urea is sourced from PubChem (CID 98272494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).