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

C27H29ClFN3O3S — CID 98272574

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

1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (PubChem CID 98272574) has the molecular formula C27H29ClFN3O3S and a molecular weight of 530.07 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[2-[(4S)-4-[(2-fluorophenoxy)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-(3-chlorophenyl)-1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• PubChem CID: 98272574
• Molecular Formula: C27H29ClFN3O3S
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.16
• IUPAC Name: 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea
• SMILES: CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C27H29ClFN3O3S/c1-3-18(2)32(27(34)30-20-8-6-7-19(28)15-20)16-26(33)31-13-11-25-21(12-14-36-25)23(31)17-35-24-10-5-4-9-22(24)29/h4-10,12,14-15,18,23H,3,11,13,16-17H2,1-2H3,(H,30,34)/t18-,23+/m0/s1
• InChIKey: ZRMVEIRSPZXRCJ-FDDCHVKYSA-N
• XLogP: 6.38
• 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	530.07
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[2-[(4S)-4-[(2-fluorophenoxy)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-(3-chlorophenyl)-1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea (CID 98272574) is 1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[2-[(4S)-4-[(2-fluorophenoxy)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-(3-chlorophenyl)-1-[2-[(4S)-4-[(2-fluorophenoxy)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-(3-chlorophenyl)-1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is CC[C@H](C)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is ZRMVEIRSPZXRCJ-FDDCHVKYSA-N. The full InChI is InChI=1S/C27H29ClFN3O3S/c1-3-18(2)32(27(34)30-20-8-6-7-19(28)15-20)16-26(33)31-13-11-25-21(12-14-36-25)23(31)17-35-24-10-5-4-9-22(24)29/h4-10,12,14-15,18,23H,3,11,13,16-17H2,1-2H3,(H,30,34)/t18-,23+/m0/s1.

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

1-[(2S)-butan-2-yl]-3-(3-chlorophenyl)-1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea has a molecular weight of 530.07 g/mol, XLogP of 6.38, 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]-3-(3-chlorophenyl)-1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 98272574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).