CID 89247738

C17H18BN3OS — CID 89247738

IUPAC—
SMILES[B]c1csc([C@@]2(C)N=C(N)N(C)C(=O)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C17H18BN3OS/c1-17(14-9-12(18)10-23-14)13(8-11-6-4-3-5-7-11)15(22)21(2)16(19)20-17/h3-7,9-10,13H,8H2,1-2H3,(H2,19,20)/t13-,17+/m1/s1
InChIKeyFTLUXSSJCYQDLH-DYVFJYSZSA-N
MW323.23 g/mol
LogP1.40
Rot. Bonds3

About CID 89247738

CID 89247738 (PubChem CID 89247738) has the molecular formula C17H18BN3OS and a molecular weight of 323.23 g/mol.

Molecular Properties

Compound NameCID 89247738
PubChem CID89247738
Molecular FormulaC17H18BN3OS
Molecular Weight323.23 g/mol
Exact Mass323.13
IUPAC Name—
SMILES[B]c1csc([C@@]2(C)N=C(N)N(C)C(=O)[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C17H18BN3OS/c1-17(14-9-12(18)10-23-14)13(8-11-6-4-3-5-7-11)15(22)21(2)16(19)20-17/h3-7,9-10,13H,8H2,1-2H3,(H2,19,20)/t13-,17+/m1/s1
InChIKeyFTLUXSSJCYQDLH-DYVFJYSZSA-N
XLogP1.40
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-{5-[(2e,4s)-2-Imino-1,4-Dimethyl-6-Oxohexahydropyrimidin-4-Yl]thiophen-3-Yl}benzonitrile
CID 11631207
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59262455
3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59387262
(6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-(3-thiophen-2-ylphenyl)cyclopropyl]-5H-pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 72204935
(6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-(3-thiophen-3-ylphenyl)cyclopropyl]-5H-pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 72204936
US10870635, Example 90
CID 122647725
US10870635, Example 89
CID 122641675
(6S)-2-amino-3,6-dimethyl-6-(4-phenylthiophen-2-yl)-5H-pyrimidin-4-one
CID 59386913
(6S)-2-amino-6-[4-(3,5-difluorophenyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 11681549
2-Amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-thiophen-2-ylimidazol-4-one
CID 15949920
2-Amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 15949921
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile
CID 25002892

Frequently Asked Questions

What is the IUPAC name of CID 89247738?
The IUPAC name of CID 89247738 (CID 89247738) is not available.
What is the SMILES notation for CID 89247738?
The canonical SMILES for CID 89247738 is [B]c1csc([C@@]2(C)N=C(N)N(C)C(=O)[C@H]2Cc2ccccc2)c1.
What is the InChIKey of CID 89247738?
The InChIKey is FTLUXSSJCYQDLH-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H18BN3OS/c1-17(14-9-12(18)10-23-14)13(8-11-6-4-3-5-7-11)15(22)21(2)16(19)20-17/h3-7,9-10,13H,8H2,1-2H3,(H2,19,20)/t13-,17+/m1/s1.
What are the key properties of CID 89247738?
CID 89247738 has a molecular weight of 323.23 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89247738 is sourced from PubChem (CID 89247738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).