3-(3-chlorophenyl)-1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-pyrrolidin-1-ylethyl)urea

C30H35ClN4O4S — CID 98391587

About 3-(3-chlorophenyl)-1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-pyrrolidin-1-ylethyl)urea

3-(3-chlorophenyl)-1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 98391587) has the molecular formula C30H35ClN4O4S and a molecular weight of 583.15 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-pyrrolidin-1-ylethyl)urea
• PubChem CID: 98391587
• Molecular Formula: C30H35ClN4O4S
• Molecular Weight: 583.15 g/mol
• Exact Mass: 582.21
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-pyrrolidin-1-ylethyl)urea
• SMILES: COc1ccccc1OC[C@H]1c2ccsc2CCN1C(=O)CN(CCN1CCCC1)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C30H35ClN4O4S/c1-38-26-9-2-3-10-27(26)39-21-25-24-12-18-40-28(24)11-15-35(25)29(36)20-34(17-16-33-13-4-5-14-33)30(37)32-23-8-6-7-22(31)19-23/h2-3,6-10,12,18-19,25H,4-5,11,13-17,20-21H2,1H3,(H,32,37)/t25-/m0/s1
• InChIKey: ZVMXCDIHJSEULA-VWLOTQADSA-N
• XLogP: 5.54
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.15
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-pyrrolidin-1-ylethyl)urea?

The IUPAC name of 3-(3-chlorophenyl)-1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 98391587) is 3-(3-chlorophenyl)-1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-pyrrolidin-1-ylethyl)urea.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-pyrrolidin-1-ylethyl)urea is COc1ccccc1OC[C@H]1c2ccsc2CCN1C(=O)CN(CCN1CCCC1)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is ZVMXCDIHJSEULA-VWLOTQADSA-N. The full InChI is InChI=1S/C30H35ClN4O4S/c1-38-26-9-2-3-10-27(26)39-21-25-24-12-18-40-28(24)11-15-35(25)29(36)20-34(17-16-33-13-4-5-14-33)30(37)32-23-8-6-7-22(31)19-23/h2-3,6-10,12,18-19,25H,4-5,11,13-17,20-21H2,1H3,(H,32,37)/t25-/m0/s1.

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

3-(3-chlorophenyl)-1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 583.15 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 98391587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).