1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea

C24H22F2N2O3S — CID 162258155

IUPAC1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea
SMILESCOc1cc(F)c([C@@H]2CCC(=O)[C@H]2NC(=O)NC2(c3ccc4sccc4c3)CC2)c(F)c1
InChIInChI=1S/C24H22F2N2O3S/c1-31-15-11-17(25)21(18(26)12-15)16-3-4-19(29)22(16)27-23(30)28-24(7-8-24)14-2-5-20-13(10-14)6-9-32-20/h2,5-6,9-12,16,22H,3-4,7-8H2,1H3,(H2,27,28,30)/t16-,22-/m0/s1
InChIKeyZYWHJOZQHQUBGH-AOMKIAJQSA-N
MW456.51 g/mol
LogP4.99
Rot. Bonds5

About 1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea

1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea (PubChem CID 162258155) has the molecular formula C24H22F2N2O3S and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea.

Molecular Properties

Compound Name1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea
PubChem CID162258155
Molecular FormulaC24H22F2N2O3S
Molecular Weight456.51 g/mol
Exact Mass456.13
IUPAC Name1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea
SMILESCOc1cc(F)c([C@@H]2CCC(=O)[C@H]2NC(=O)NC2(c3ccc4sccc4c3)CC2)c(F)c1
InChIInChI=1S/C24H22F2N2O3S/c1-31-15-11-17(25)21(18(26)12-15)16-3-4-19(29)22(16)27-23(30)28-24(7-8-24)14-2-5-20-13(10-14)6-9-32-20/h2,5-6,9-12,16,22H,3-4,7-8H2,1H3,(H2,27,28,30)/t16-,22-/m0/s1
InChIKeyZYWHJOZQHQUBGH-AOMKIAJQSA-N
XLogP4.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(2,2-dimethylchromen-6-yl)cyclopropyl]urea
CID 159243432
1-[(1S,2S)-2-(2-fluoro-4-methoxyphenyl)-5-oxocyclopentyl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 146967670
1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493803
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(4-methyl-1,3-benzothiazol-2-yl)cyclopropyl]urea
CID 142493824
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropyl]urea
CID 142493731
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 151609394
1-[(3S,4R)-1-(cyanomethyl)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 151940418
1-[1-(6-chloro-4-methyl-2-pyridinyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493736
1-[1-(7-chloro-1,3-benzothiazol-2-yl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493844
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-(2-methylpropyl)-2-oxopyrrolidin-3-yl]-3-[1-(6-methyl-2-pyridinyl)cyclopropyl]urea
CID 154944493
1-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]cyclopropyl]urea
CID 142493861
1-(1,1-dioxothiolan-3-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]urea
CID 113215603

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea?
The IUPAC name of 1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea (CID 162258155) is 1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea.
What is the SMILES notation for 1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea?
The canonical SMILES for 1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea is COc1cc(F)c([C@@H]2CCC(=O)[C@H]2NC(=O)NC2(c3ccc4sccc4c3)CC2)c(F)c1.
What is the InChIKey of 1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea?
The InChIKey is ZYWHJOZQHQUBGH-AOMKIAJQSA-N. The full InChI is InChI=1S/C24H22F2N2O3S/c1-31-15-11-17(25)21(18(26)12-15)16-3-4-19(29)22(16)27-23(30)28-24(7-8-24)14-2-5-20-13(10-14)6-9-32-20/h2,5-6,9-12,16,22H,3-4,7-8H2,1H3,(H2,27,28,30)/t16-,22-/m0/s1.
What are the key properties of 1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea?
1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea has a molecular weight of 456.51 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzothiophen-5-yl)cyclopropyl]-3-[(1S,2S)-2-(2,6-difluoro-4-methoxyphenyl)-5-oxocyclopentyl]urea is sourced from PubChem (CID 162258155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).