1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea

C20H21ClN4OS — CID 20907697

IUPAC1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
SMILESCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H21ClN4OS/c1-24-11-8-16-17(19(27-18(16)13-24)25-9-2-3-10-25)12-22-20(26)23-15-6-4-14(21)5-7-15/h2-7,9-10H,8,11-13H2,1H3,(H2,22,23,26)
InChIKeyIHUHOUVDMFAOMX-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.50
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea

1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea (PubChem CID 20907697) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
PubChem CID20907697
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
SMILESCN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H21ClN4OS/c1-24-11-8-16-17(19(27-18(16)13-24)25-9-2-3-10-25)12-22-20(26)23-15-6-4-14(21)5-7-15/h2-7,9-10H,8,11-13H2,1H3,(H2,22,23,26)
InChIKeyIHUHOUVDMFAOMX-UHFFFAOYSA-N
XLogP4.50
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea
CID 22510591
1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 20888428
1-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 20907725
1-(2-methoxyphenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 20907691
ethyl 4,5-dimethyl-2-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]thiophene-3-carboxylate
CID 118462304
1-[3-methyl-5-(2-methylbutyl)thiophen-2-yl]-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 138565030
1-(4-methoxyphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea
CID 92689136
1-(5-chloro-2-methylphenyl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea
CID 92689135
ethyl 2-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-1-benzothiophene-3-carboxylate
CID 118462338
1-[(4-chlorophenyl)methyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 108899284
carbon dioxide;1-(3-ethyl-4,5-dimethylthiophen-2-yl)-3-[(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
CID 158599538
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-4-methyl-1-(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)pentyl]urea
CID 92689151

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea (CID 20907697) is 1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea is CN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea?
The InChIKey is IHUHOUVDMFAOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-24-11-8-16-17(19(27-18(16)13-24)25-9-2-3-10-25)12-22-20(26)23-15-6-4-14(21)5-7-15/h2-7,9-10H,8,11-13H2,1H3,(H2,22,23,26).
What are the key properties of 1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea?
1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea has a molecular weight of 400.94 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea is sourced from PubChem (CID 20907697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).