1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea

C21H18N4OS — CID 18450928

IUPAC1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(-c3csc4ccnc(N)c34)c2)c1
InChIInChI=1S/C21H18N4OS/c1-13-4-2-6-15(10-13)24-21(26)25-16-7-3-5-14(11-16)17-12-27-18-8-9-23-20(22)19(17)18/h2-12H,1H3,(H2,22,23)(H2,24,25,26)
InChIKeyZHDDXXTZBWXLRG-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.50
Rot. Bonds3

About 1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea

1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 18450928) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID18450928
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2cccc(-c3csc4ccnc(N)c34)c2)c1
InChIInChI=1S/C21H18N4OS/c1-13-4-2-6-15(10-13)24-21(26)25-16-7-3-5-14(11-16)17-12-27-18-8-9-23-20(22)19(17)18/h2-12H,1H3,(H2,22,23)(H2,24,25,26)
InChIKeyZHDDXXTZBWXLRG-UHFFFAOYSA-N
XLogP5.50
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea (CID 18450928) is 1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2cccc(-c3csc4ccnc(N)c34)c2)c1.
What is the InChIKey of 1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is ZHDDXXTZBWXLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-13-4-2-6-15(10-13)24-21(26)25-16-7-3-5-14(11-16)17-12-27-18-8-9-23-20(22)19(17)18/h2-12H,1H3,(H2,22,23)(H2,24,25,26).
What are the key properties of 1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea?
1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 374.47 g/mol, XLogP of 5.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 18450928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).