1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea

C19H19F2N3OS — CID 20885648

IUPAC1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea
SMILESCc1sc(-n2cccc2)c(C(C)NC(=O)Nc2cc(F)ccc2F)c1C
InChIInChI=1S/C19H19F2N3OS/c1-11-13(3)26-18(24-8-4-5-9-24)17(11)12(2)22-19(25)23-16-10-14(20)6-7-15(16)21/h4-10,12H,1-3H3,(H2,22,23,25)
InChIKeyFNAOLXYECWCKDF-UHFFFAOYSA-N
MW375.44 g/mol
LogP5.32
Rot. Bonds4

About 1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea

1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea (PubChem CID 20885648) has the molecular formula C19H19F2N3OS and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea
PubChem CID20885648
Molecular FormulaC19H19F2N3OS
Molecular Weight375.44 g/mol
Exact Mass375.12
IUPAC Name1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea
SMILESCc1sc(-n2cccc2)c(C(C)NC(=O)Nc2cc(F)ccc2F)c1C
InChIInChI=1S/C19H19F2N3OS/c1-11-13(3)26-18(24-8-4-5-9-24)17(11)12(2)22-19(25)23-16-10-14(20)6-7-15(16)21/h4-10,12H,1-3H3,(H2,22,23,25)
InChIKeyFNAOLXYECWCKDF-UHFFFAOYSA-N
XLogP5.32
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.44
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea?
The IUPAC name of 1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea (CID 20885648) is 1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea is Cc1sc(-n2cccc2)c(C(C)NC(=O)Nc2cc(F)ccc2F)c1C.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea?
The InChIKey is FNAOLXYECWCKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3OS/c1-11-13(3)26-18(24-8-4-5-9-24)17(11)12(2)22-19(25)23-16-10-14(20)6-7-15(16)21/h4-10,12H,1-3H3,(H2,22,23,25).
What are the key properties of 1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea?
1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea has a molecular weight of 375.44 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-[1-(4,5-dimethyl-2-pyrrol-1-ylthiophen-3-yl)ethyl]urea is sourced from PubChem (CID 20885648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).