3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea

C21H19BrN2O7S3 — CID 70026077

About 3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea

3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea (PubChem CID 70026077) has the molecular formula C21H19BrN2O7S3 and a molecular weight of 587.50 g/mol. Its IUPAC name is 3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea.

Molecular Properties

• Compound Name: 3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
• PubChem CID: 70026077
• Molecular Formula: C21H19BrN2O7S3
• Molecular Weight: 587.50 g/mol
• Exact Mass: 585.95
• IUPAC Name: 3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
• SMILES: COc1cccc2c1-c1ccc(NC(=O)N(S(C)(=O)=O)S(C)(=O)=O)cc1C(c1ccc(Br)s1)O2
• InChI: InChI=1S/C21H19BrN2O7S3/c1-30-15-5-4-6-16-19(15)13-8-7-12(23-21(25)24(33(2,26)27)34(3,28)29)11-14(13)20(31-16)17-9-10-18(22)32-17/h4-11,20H,1-3H3,(H,23,25)
• InChIKey: DYBAFPQZOQQHHP-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

The IUPAC name of 3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea (CID 70026077) is 3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea.

What is the SMILES notation for 3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

The canonical SMILES for 3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea is COc1cccc2c1-c1ccc(NC(=O)N(S(C)(=O)=O)S(C)(=O)=O)cc1C(c1ccc(Br)s1)O2.

What is the InChIKey of 3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

The InChIKey is DYBAFPQZOQQHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O7S3/c1-30-15-5-4-6-16-19(15)13-8-7-12(23-21(25)24(33(2,26)27)34(3,28)29)11-14(13)20(31-16)17-9-10-18(22)32-17/h4-11,20H,1-3H3,(H,23,25).

What are the key properties of 3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea has a molecular weight of 587.50 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(5-bromothiophen-2-yl)-1-methoxy-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea is sourced from PubChem (CID 70026077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).