1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea

C20H27N3O4S — CID 30606381

IUPAC1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NC[C@@H](c2ccsc2)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C20H27N3O4S/c1-25-17-10-15(11-18(26-2)19(17)27-3)22-20(24)21-12-16(14-6-9-28-13-14)23-7-4-5-8-23/h6,9-11,13,16H,4-5,7-8,12H2,1-3H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyGYNOXAKPYBCGCF-INIZCTEOSA-N
MW405.52 g/mol
LogP3.73
Rot. Bonds8

About 1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 30606381) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID30606381
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NC[C@@H](c2ccsc2)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C20H27N3O4S/c1-25-17-10-15(11-18(26-2)19(17)27-3)22-20(24)21-12-16(14-6-9-28-13-14)23-7-4-5-8-23/h6,9-11,13,16H,4-5,7-8,12H2,1-3H3,(H2,21,22,24)/t16-/m0/s1
InChIKeyGYNOXAKPYBCGCF-INIZCTEOSA-N
XLogP3.73
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea
CID 30606396
1-(4-methylphenyl)-3-(2-piperidin-1-yl-2-thiophen-3-ylethyl)urea
CID 16931316
1-(4-chlorophenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea
CID 42551596
2,3,4-trimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931575
2,6-dimethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931257
N'-(2-methoxyphenyl)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848858
N'-(2-methoxy-5-methylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932352
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide
CID 16931874
N'-(3-methoxyphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932385
3,5-dimethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931236
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N'-(3,5-dimethylphenyl)oxamide
CID 16932538
N'-(3-methoxyphenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932195

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 30606381) is 1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NC[C@@H](c2ccsc2)N2CCCC2)cc(OC)c1OC.
What is the InChIKey of 1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is GYNOXAKPYBCGCF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-25-17-10-15(11-18(26-2)19(17)27-3)22-20(24)21-12-16(14-6-9-28-13-14)23-7-4-5-8-23/h6,9-11,13,16H,4-5,7-8,12H2,1-3H3,(H2,21,22,24)/t16-/m0/s1.
What are the key properties of 1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 405.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 30606381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).