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

C21H22N4OS — CID 60612010

IUPAC1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea
SMILESO=C(NCCc1ccccn1)Nc1ccc(N2CCc3sccc3C2)cc1
InChIInChI=1S/C21H22N4OS/c26-21(23-12-8-17-3-1-2-11-22-17)24-18-4-6-19(7-5-18)25-13-9-20-16(15-25)10-14-27-20/h1-7,10-11,14H,8-9,12-13,15H2,(H2,23,24,26)
InChIKeyFHMKSHALJFZHLT-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.07
Rot. Bonds5

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

1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea (PubChem CID 60612010) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea.

Molecular Properties

Compound Name1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea
PubChem CID60612010
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea
SMILESO=C(NCCc1ccccn1)Nc1ccc(N2CCc3sccc3C2)cc1
InChIInChI=1S/C21H22N4OS/c26-21(23-12-8-17-3-1-2-11-22-17)24-18-4-6-19(7-5-18)25-13-9-20-16(15-25)10-14-27-20/h1-7,10-11,14H,8-9,12-13,15H2,(H2,23,24,26)
InChIKeyFHMKSHALJFZHLT-UHFFFAOYSA-N
XLogP4.07
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 60611908
1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea
CID 60545752
1-(4-methylphenyl)-3-(2-pyridin-2-ylethyl)urea
CID 770306
1-(2,3-dihydro-1H-inden-5-yl)-3-(2-pyridin-2-ylethyl)urea
CID 47032533
ethyl N-[3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)anilino]-3-oxopropyl]carbamate
CID 51129942
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193380
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(2-phenylethyl)urea
CID 108888081
1-[4-(1-hydroxyethyl)phenyl]-3-(2-pyridin-2-ylethyl)urea
CID 61346268
2,2-dimethyl-N-(pyridin-2-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108963447
1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-[1-(5-methylthiophen-2-yl)ethyl]urea
CID 86875039
N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3,4-difluorobenzamide
CID 51129821
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]urea
CID 60612089

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea?
The IUPAC name of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea (CID 60612010) is 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea.
What is the SMILES notation for 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea?
The canonical SMILES for 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea is O=C(NCCc1ccccn1)Nc1ccc(N2CCc3sccc3C2)cc1.
What is the InChIKey of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea?
The InChIKey is FHMKSHALJFZHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c26-21(23-12-8-17-3-1-2-11-22-17)24-18-4-6-19(7-5-18)25-13-9-20-16(15-25)10-14-27-20/h1-7,10-11,14H,8-9,12-13,15H2,(H2,23,24,26).
What are the key properties of 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea?
1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea has a molecular weight of 378.50 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(2-pyridin-2-ylethyl)urea is sourced from PubChem (CID 60612010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).