CID 58207698

C30H32FN4O2S — CID 58207698

IUPAC—
SMILESN[CH]CCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1
InChIInChI=1S/C30H32FN4O2S/c31-24-16-21(15-23(36)14-20-4-5-20)7-9-27(24)37-28-10-13-34-26-17-29(38-30(26)28)25-8-6-22(19-35-25)18-33-12-3-1-2-11-32/h6-11,13,16-17,19-20,33H,1-5,12,14-15,18,32H2
InChIKeyPJMGAFOBHFWLDQ-UHFFFAOYSA-N
MW531.68 g/mol
LogP6.58
Rot. Bonds14

About CID 58207698

CID 58207698 (PubChem CID 58207698) has the molecular formula C30H32FN4O2S and a molecular weight of 531.68 g/mol.

Molecular Properties

Compound NameCID 58207698
PubChem CID58207698
Molecular FormulaC30H32FN4O2S
Molecular Weight531.68 g/mol
Exact Mass531.22
IUPAC Name—
SMILESN[CH]CCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1
InChIInChI=1S/C30H32FN4O2S/c31-24-16-21(15-23(36)14-20-4-5-20)7-9-27(24)37-28-10-13-34-26-17-29(38-30(26)28)25-8-6-22(19-35-25)18-33-12-3-1-2-11-32/h6-11,13,16-17,19-20,33H,1-5,12,14-15,18,32H2
InChIKeyPJMGAFOBHFWLDQ-UHFFFAOYSA-N
XLogP6.58
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[5-[(5-aminopentylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-2,3-difluorophenyl]-3-cyclopropylpropan-2-one
CID 123594521
1-[4-[2-[5-[[[(2S)-butan-2-yl]amino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylpropan-2-one
CID 58207650
1-cyclopropyl-3-[3-fluoro-4-[2-(5-methyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 158339736
1-[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-3-[(3S)-oxolan-3-yl]propan-2-one
CID 58207782
1-cyclopropyl-3-[3-fluoro-4-[2-[5-(hydroxymethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one;thionyl dichloride
CID 123912145
cyclobutanol;1-cyclopropyl-3-[4-[2-(5-ethyl-2-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]propan-2-one
CID 123318324
cyclobutyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
CID 58207645
6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyridine-3-carbaldehyde;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanamine
CID 123394627
cyclopentyl 2-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetate
CID 58207763
1-cyclopropyl-3-[3-fluoro-4-[2-[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]propan-2-one
CID 58474608
5-[4-[[6-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]pentanoic acid
CID 58474411
3-[3-[3-fluoro-4-[2-[5-(propylaminomethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]-2-oxopropyl]benzamide;hydrochloride
CID 123743796

Frequently Asked Questions

What is the IUPAC name of CID 58207698?
The IUPAC name of CID 58207698 (CID 58207698) is not available.
What is the SMILES notation for CID 58207698?
The canonical SMILES for CID 58207698 is N[CH]CCCCNCc1ccc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)nc1.
What is the InChIKey of CID 58207698?
The InChIKey is PJMGAFOBHFWLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN4O2S/c31-24-16-21(15-23(36)14-20-4-5-20)7-9-27(24)37-28-10-13-34-26-17-29(38-30(26)28)25-8-6-22(19-35-25)18-33-12-3-1-2-11-32/h6-11,13,16-17,19-20,33H,1-5,12,14-15,18,32H2.
What are the key properties of CID 58207698?
CID 58207698 has a molecular weight of 531.68 g/mol, XLogP of 6.58, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58207698 is sourced from PubChem (CID 58207698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).