ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

C29H31FN4O3S2 — CID 126577106

About ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate

ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (PubChem CID 126577106) has the molecular formula C29H31FN4O3S2 and a molecular weight of 566.72 g/mol. Its IUPAC name is ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
• PubChem CID: 126577106
• Molecular Formula: C29H31FN4O3S2
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.18
• IUPAC Name: ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(CC)C3)sc(C)c1-c1ccc(F)cc1
• InChI: InChI=1S/C29H31FN4O3S2/c1-4-33-15-12-21-22(27(39-23(21)17-33)34-13-6-7-14-34)16-31-29(36)32-26-25(28(35)37-5-2)24(18(3)38-26)19-8-10-20(30)11-9-19/h6-11,13-14H,4-5,12,15-17H2,1-3H3,(H2,31,32,36)
• InChIKey: SBXRRPBQIANILF-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate (CID 126577106) is ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NCc2c(-n3cccc3)sc3c2CCN(CC)C3)sc(C)c1-c1ccc(F)cc1.

What is the InChIKey of ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?

The InChIKey is SBXRRPBQIANILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S2/c1-4-33-15-12-21-22(27(39-23(21)17-33)34-13-6-7-14-34)16-31-29(36)32-26-25(28(35)37-5-2)24(18(3)38-26)19-8-10-20(30)11-9-19/h6-11,13-14H,4-5,12,15-17H2,1-3H3,(H2,31,32,36).

What are the key properties of ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate?

ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 566.72 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 126577106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).