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

C21H24N4O2S — CID 20907691

IUPAC1-(2-methoxyphenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
SMILESCOc1ccccc1NC(=O)NCc1c(-n2cccc2)sc2c1CCN(C)C2
InChIInChI=1S/C21H24N4O2S/c1-24-12-9-15-16(20(28-19(15)14-24)25-10-5-6-11-25)13-22-21(26)23-17-7-3-4-8-18(17)27-2/h3-8,10-11H,9,12-14H2,1-2H3,(H2,22,23,26)
InChIKeyWBKIKYQIGRNXIV-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.86
Rot. Bonds5

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

1-(2-methoxyphenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea (PubChem CID 20907691) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
PubChem CID20907691
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-(2-methoxyphenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
SMILESCOc1ccccc1NC(=O)NCc1c(-n2cccc2)sc2c1CCN(C)C2
InChIInChI=1S/C21H24N4O2S/c1-24-12-9-15-16(20(28-19(15)14-24)25-10-5-6-11-25)13-22-21(26)23-17-7-3-4-8-18(17)27-2/h3-8,10-11H,9,12-14H2,1-2H3,(H2,22,23,26)
InChIKeyWBKIKYQIGRNXIV-UHFFFAOYSA-N
XLogP3.86
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-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-(2-methoxyphenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea (CID 20907691) is 1-(2-methoxyphenyl)-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-(2-methoxyphenyl)-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-(2-methoxyphenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea is COc1ccccc1NC(=O)NCc1c(-n2cccc2)sc2c1CCN(C)C2.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea?
The InChIKey is WBKIKYQIGRNXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-24-12-9-15-16(20(28-19(15)14-24)25-10-5-6-11-25)13-22-21(26)23-17-7-3-4-8-18(17)27-2/h3-8,10-11H,9,12-14H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(2-methoxyphenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea?
1-(2-methoxyphenyl)-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 396.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-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 20907691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).