3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea

C21H21N5OS — CID 123190076

IUPAC3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NC1=CCC=CC(c2ccc3c(c2)sc2c(N)ncnc23)=C1
InChIInChI=1S/C21H21N5OS/c1-3-26(2)21(27)25-15-7-5-4-6-13(10-15)14-8-9-16-17(11-14)28-19-18(16)23-12-24-20(19)22/h4,6-12H,3,5H2,1-2H3,(H,25,27)(H2,22,23,24)
InChIKeyVQAJYMGZEHLGQX-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.32
Rot. Bonds3

About 3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea

3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea (PubChem CID 123190076) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea
PubChem CID123190076
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NC1=CCC=CC(c2ccc3c(c2)sc2c(N)ncnc23)=C1
InChIInChI=1S/C21H21N5OS/c1-3-26(2)21(27)25-15-7-5-4-6-13(10-15)14-8-9-16-17(11-14)28-19-18(16)23-12-24-20(19)22/h4,6-12H,3,5H2,1-2H3,(H,25,27)(H2,22,23,24)
InChIKeyVQAJYMGZEHLGQX-UHFFFAOYSA-N
XLogP4.32
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea (CID 123190076) is 3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea is CCN(C)C(=O)NC1=CCC=CC(c2ccc3c(c2)sc2c(N)ncnc23)=C1.
What is the InChIKey of 3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea?
The InChIKey is VQAJYMGZEHLGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-3-26(2)21(27)25-15-7-5-4-6-13(10-15)14-8-9-16-17(11-14)28-19-18(16)23-12-24-20(19)22/h4,6-12H,3,5H2,1-2H3,(H,25,27)(H2,22,23,24).
What are the key properties of 3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea?
3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea has a molecular weight of 391.50 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)cyclohepta-1,4,6-trien-1-yl]-1-ethyl-1-methylurea is sourced from PubChem (CID 123190076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).