1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea

C24H32N4OS2 — CID 138565030

About 1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea

1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea (PubChem CID 138565030) has the molecular formula C24H32N4OS2 and a molecular weight of 456.68 g/mol. Its IUPAC name is 1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
• PubChem CID: 138565030
• Molecular Formula: C24H32N4OS2
• Molecular Weight: 456.68 g/mol
• Exact Mass: 456.20
• IUPAC Name: 1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
• SMILES: CCC(C)Cc1cc(C)c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(C)C3)s1
• InChI: InChI=1S/C24H32N4OS2/c1-5-16(2)12-18-13-17(3)22(30-18)26-24(29)25-14-20-19-8-11-27(4)15-21(19)31-23(20)28-9-6-7-10-28/h6-7,9-10,13,16H,5,8,11-12,14-15H2,1-4H3,(H2,25,26,29)
• InChIKey: KLMLHGQIKHSXIN-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 49.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea (CID 138565030) is 1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea.

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

The canonical SMILES for 1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea is CCC(C)Cc1cc(C)c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(C)C3)s1.

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

The InChIKey is KLMLHGQIKHSXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4OS2/c1-5-16(2)12-18-13-17(3)22(30-18)26-24(29)25-14-20-19-8-11-27(4)15-21(19)31-23(20)28-9-6-7-10-28/h6-7,9-10,13,16H,5,8,11-12,14-15H2,1-4H3,(H2,25,26,29).

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

1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea has a molecular weight of 456.68 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea is sourced from PubChem (CID 138565030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).