1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea

C18H22ClN3O2S — CID 30606396

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NC[C@H](c1ccsc1)N1CCCC1
InChIInChI=1S/C18H22ClN3O2S/c1-24-17-5-4-14(19)10-15(17)21-18(23)20-11-16(13-6-9-25-12-13)22-7-2-3-8-22/h4-6,9-10,12,16H,2-3,7-8,11H2,1H3,(H2,20,21,23)/t16-/m1/s1
InChIKeyWTUMZCIYHAPMHF-MRXNPFEDSA-N
MW379.91 g/mol
LogP4.37
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea (PubChem CID 30606396) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea
PubChem CID30606396
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea
SMILESCOc1ccc(Cl)cc1NC(=O)NC[C@H](c1ccsc1)N1CCCC1
InChIInChI=1S/C18H22ClN3O2S/c1-24-17-5-4-14(19)10-15(17)21-18(23)20-11-16(13-6-9-25-12-13)22-7-2-3-8-22/h4-6,9-10,12,16H,2-3,7-8,11H2,1H3,(H2,20,21,23)/t16-/m1/s1
InChIKeyWTUMZCIYHAPMHF-MRXNPFEDSA-N
XLogP4.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 30606381
N'-(2-methoxy-5-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932352
1-(4-chlorophenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea
CID 42551596
N'-(2-methoxyphenyl)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848858
2-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)propanamide
CID 16931597
2,6-dimethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931257
1-[(2S)-2-(azetidin-1-yl)-2-thiophen-3-ylethyl]-3-(2-methylphenyl)urea
CID 100691485
2,3,4-trimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931575
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide
CID 16931838
1-(4-methylphenyl)-3-(2-piperidin-1-yl-2-thiophen-3-ylethyl)urea
CID 16931316
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide
CID 16931789
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide
CID 16931874

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea (CID 30606396) is 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea is COc1ccc(Cl)cc1NC(=O)NC[C@H](c1ccsc1)N1CCCC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea?
The InChIKey is WTUMZCIYHAPMHF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-24-17-5-4-14(19)10-15(17)21-18(23)20-11-16(13-6-9-25-12-13)22-7-2-3-8-22/h4-6,9-10,12,16H,2-3,7-8,11H2,1H3,(H2,20,21,23)/t16-/m1/s1.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea has a molecular weight of 379.91 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea is sourced from PubChem (CID 30606396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).