carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea

C24H30N4O3S2 — CID 158599538

About carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea

carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea (PubChem CID 158599538) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
• PubChem CID: 158599538
• Molecular Formula: C24H30N4O3S2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.18
• IUPAC Name: carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
• SMILES: CCc1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(CC)C3)sc(C)c1C.O=C=O
• InChI: InChI=1S/C23H30N4OS2.CO2/c1-5-17-15(3)16(4)29-21(17)25-23(28)24-13-19-18-9-12-26(6-2)14-20(18)30-22(19)27-10-7-8-11-27;2-1-3/h7-8,10-11H,5-6,9,12-14H2,1-4H3,(H2,24,25,28)
• InChIKey: HVLQVEAUYFRBAQ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea?

The IUPAC name of carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea (CID 158599538) is carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea.

What is the SMILES notation for carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea?

The canonical SMILES for carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea is CCc1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(CC)C3)sc(C)c1C.O=C=O.

What is the InChIKey of carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea?

The InChIKey is HVLQVEAUYFRBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS2.CO2/c1-5-17-15(3)16(4)29-21(17)25-23(28)24-13-19-18-9-12-26(6-2)14-20(18)30-22(19)27-10-7-8-11-27;2-1-3/h7-8,10-11H,5-6,9,12-14H2,1-4H3,(H2,24,25,28);.

What are the key properties of carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea?

carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea has a molecular weight of 486.66 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea is sourced from PubChem (CID 158599538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).