1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea

C19H21ClN2O3S — CID 55923819

About 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea (PubChem CID 55923819) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
• PubChem CID: 55923819
• Molecular Formula: C19H21ClN2O3S
• Molecular Weight: 392.91 g/mol
• Exact Mass: 392.10
• IUPAC Name: 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
• SMILES: CC(NC(=O)NC(c1ccc2c(c1)OCCO2)C1CC1)c1ccc(Cl)s1
• InChI: InChI=1S/C19H21ClN2O3S/c1-11(16-6-7-17(20)26-16)21-19(23)22-18(12-2-3-12)13-4-5-14-15(10-13)25-9-8-24-14/h4-7,10-12,18H,2-3,8-9H2,1H3,(H2,21,22,23)
• InChIKey: HKDGYYWMLHLLLY-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.91
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea?

The IUPAC name of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea (CID 55923819) is 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea.

What is the SMILES notation for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea?

The canonical SMILES for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea is CC(NC(=O)NC(c1ccc2c(c1)OCCO2)C1CC1)c1ccc(Cl)s1.

What is the InChIKey of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea?

The InChIKey is HKDGYYWMLHLLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-11(16-6-7-17(20)26-16)21-19(23)22-18(12-2-3-12)13-4-5-14-15(10-13)25-9-8-24-14/h4-7,10-12,18H,2-3,8-9H2,1H3,(H2,21,22,23).

What are the key properties of 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea?

1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea has a molecular weight of 392.91 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-chlorothiophen-2-yl)ethyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea is sourced from PubChem (CID 55923819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).