1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea

C27H29N5O6S — CID 59312149

About 1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea

1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea (PubChem CID 59312149) has the molecular formula C27H29N5O6S and a molecular weight of 551.63 g/mol. Its IUPAC name is 1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea
• PubChem CID: 59312149
• Molecular Formula: C27H29N5O6S
• Molecular Weight: 551.63 g/mol
• Exact Mass: 551.18
• IUPAC Name: 1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(NC(=O)NC)sc4c(OC)cccc34)CC1)O2
• InChI: InChI=1S/C27H29N5O6S/c1-28-25(35)30-15-7-8-19-17(13-15)18(33)14-27(38-19)9-11-32(12-10-27)24(34)21-16-5-4-6-20(37-3)22(16)39-23(21)31-26(36)29-2/h4-8,13H,9-12,14H2,1-3H3,(H2,28,30,35)(H2,29,31,36)
• InChIKey: ZFRRHOVMZFLZSU-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 138.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.63
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea?

The IUPAC name of 1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea (CID 59312149) is 1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea.

What is the SMILES notation for 1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea?

The canonical SMILES for 1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3c(NC(=O)NC)sc4c(OC)cccc34)CC1)O2.

What is the InChIKey of 1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea?

The InChIKey is ZFRRHOVMZFLZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O6S/c1-28-25(35)30-15-7-8-19-17(13-15)18(33)14-27(38-19)9-11-32(12-10-27)24(34)21-16-5-4-6-20(37-3)22(16)39-23(21)31-26(36)29-2/h4-8,13H,9-12,14H2,1-3H3,(H2,28,30,35)(H2,29,31,36).

What are the key properties of 1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea?

1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea has a molecular weight of 551.63 g/mol, XLogP of 4.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-[7-methoxy-2-(methylcarbamoylamino)-1-benzothiophene-3-carbonyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]-3-methylurea is sourced from PubChem (CID 59312149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).