N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide

C18H18N4OS — CID 784731

IUPACN-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C18H18N4OS/c1-11(23)21-12-6-8-13(9-7-12)22-17-16-14-4-2-3-5-15(14)24-18(16)20-10-19-17/h6-10H,2-5H2,1H3,(H,21,23)(H,19,20,22)
InChIKeyQNHSIWHYHPYDSF-UHFFFAOYSA-N
MW338.44 g/mol
LogP4.27
Rot. Bonds3

About N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide

N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide (PubChem CID 784731) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
PubChem CID784731
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C18H18N4OS/c1-11(23)21-12-6-8-13(9-7-12)22-17-16-14-4-2-3-5-15(14)24-18(16)20-10-19-17/h6-10H,2-5H2,1H3,(H,21,23)(H,19,20,22)
InChIKeyQNHSIWHYHPYDSF-UHFFFAOYSA-N
XLogP4.27
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
The IUPAC name of N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide (CID 784731) is N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide.
What is the SMILES notation for N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
The canonical SMILES for N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
The InChIKey is QNHSIWHYHPYDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-11(23)21-12-6-8-13(9-7-12)22-17-16-14-4-2-3-5-15(14)24-18(16)20-10-19-17/h6-10H,2-5H2,1H3,(H,21,23)(H,19,20,22).
What are the key properties of N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide?
N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide has a molecular weight of 338.44 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]acetamide is sourced from PubChem (CID 784731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).