1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea

C23H27Cl2N3O3S — CID 42779401

About 1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea

1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea (PubChem CID 42779401) has the molecular formula C23H27Cl2N3O3S and a molecular weight of 496.46 g/mol. Its IUPAC name is 1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea
• PubChem CID: 42779401
• Molecular Formula: C23H27Cl2N3O3S
• Molecular Weight: 496.46 g/mol
• Exact Mass: 495.12
• IUPAC Name: 1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea
• SMILES: CN(C)C(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)CC1CCCO1
• InChI: InChI=1S/C23H27Cl2N3O3S/c1-26(2)23(30)27(13-16-4-3-10-31-16)14-21(29)28-9-7-20-18(8-11-32-20)22(28)17-6-5-15(24)12-19(17)25/h5-6,8,11-12,16,22H,3-4,7,9-10,13-14H2,1-2H3
• InChIKey: PNNMYFYVUQZZNV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.46
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea?

The IUPAC name of 1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea (CID 42779401) is 1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea.

What is the SMILES notation for 1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea?

The canonical SMILES for 1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea is CN(C)C(=O)N(CC(=O)N1CCc2sccc2C1c1ccc(Cl)cc1Cl)CC1CCCO1.

What is the InChIKey of 1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea?

The InChIKey is PNNMYFYVUQZZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O3S/c1-26(2)23(30)27(13-16-4-3-10-31-16)14-21(29)28-9-7-20-18(8-11-32-20)22(28)17-6-5-15(24)12-19(17)25/h5-6,8,11-12,16,22H,3-4,7,9-10,13-14H2,1-2H3.

What are the key properties of 1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea?

1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea has a molecular weight of 496.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 42779401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).