1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

C24H30ClFN4OS — CID 11719877

IUPAC1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESNCc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIInChI=1S/C24H30ClFN4OS/c25-21-15-18(5-9-22(21)26)28-24(31)30(14-13-29-11-1-2-12-29)19-6-3-17(4-7-19)23-10-8-20(16-27)32-23/h3,5,8-10,15,19H,1-2,4,6-7,11-14,16,27H2,(H,28,31)
InChIKeyHRWGQZJKGXMOQB-UHFFFAOYSA-N
MW477.05 g/mol
LogP5.57
Rot. Bonds7

About 1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 11719877) has the molecular formula C24H30ClFN4OS and a molecular weight of 477.05 g/mol. Its IUPAC name is 1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID11719877
Molecular FormulaC24H30ClFN4OS
Molecular Weight477.05 g/mol
Exact Mass476.18
IUPAC Name1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESNCc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIInChI=1S/C24H30ClFN4OS/c25-21-15-18(5-9-22(21)26)28-24(31)30(14-13-29-11-1-2-12-29)19-6-3-17(4-7-19)23-10-8-20(16-27)32-23/h3,5,8-10,15,19H,1-2,4,6-7,11-14,16,27H2,(H,28,31)
InChIKeyHRWGQZJKGXMOQB-UHFFFAOYSA-N
XLogP5.57
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.05
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 11719877) is 1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is NCc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1.
What is the InChIKey of 1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is HRWGQZJKGXMOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN4OS/c25-21-15-18(5-9-22(21)26)28-24(31)30(14-13-29-11-1-2-12-29)19-6-3-17(4-7-19)23-10-8-20(16-27)32-23/h3,5,8-10,15,19H,1-2,4,6-7,11-14,16,27H2,(H,28,31).
What are the key properties of 1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 477.05 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(aminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 11719877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).