methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate

C27H26N2O3S2 — CID 135484042

IUPACmethyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCCCSc2nc(-c3ccc(-c4ccccc4)cc3)cc(=O)[nH]2)s1
InChIInChI=1S/C27H26N2O3S2/c1-32-26(31)24-16-15-22(34-24)10-6-3-7-17-33-27-28-23(18-25(30)29-27)21-13-11-20(12-14-21)19-8-4-2-5-9-19/h2,4-5,8-9,11-16,18H,3,6-7,10,17H2,1H3,(H,28,29,30)
InChIKeyRJQGRPGEJHKDCI-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.46
Rot. Bonds10

About methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate

methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate (PubChem CID 135484042) has the molecular formula C27H26N2O3S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate
PubChem CID135484042
Molecular FormulaC27H26N2O3S2
Molecular Weight490.65 g/mol
Exact Mass490.14
IUPAC Namemethyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCCCSc2nc(-c3ccc(-c4ccccc4)cc3)cc(=O)[nH]2)s1
InChIInChI=1S/C27H26N2O3S2/c1-32-26(31)24-16-15-22(34-24)10-6-3-7-17-33-27-28-23(18-25(30)29-27)21-13-11-20(12-14-21)19-8-4-2-5-9-19/h2,4-5,8-9,11-16,18H,3,6-7,10,17H2,1H3,(H,28,29,30)
InChIKeyRJQGRPGEJHKDCI-UHFFFAOYSA-N
XLogP6.46
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923075
Methyl 4-{[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]methyl}benzoate
CID 1042655
methyl 4-[[4-[(3,5-dimethylphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310598
methyl 4-[[4-[(3,5-difluorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310614
Methyl 4-{[(4-hydroxy-6-phenyl-2-pyrimidinyl)sulfanyl]methyl}benzoate
CID 135561481
methyl 4-[(4-benzyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 136310646
Methyl 4-{[(4-oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]methyl}benzoate
CID 1068786
Methyl4-(((5-cyano-6-oxo-4-(4-(phenylthio)phenyl)-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 155818129
methyl 4-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 133863711
ethyl 4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylate
CID 135671525
(Z)-methyl 4-(9-oxo-10-(thiophen-2-ylmethylene)-6,7,9,10-tetrahydro-5H-benzo[h]thiazolo[2,3-b]quinazolin-7-yl)benzoate
CID 6518107
Methyl 2-[4-[[4-butyl-6-oxo-1-(thiophen-2-ylmethyl)pyrimidin-5-yl]methyl]phenyl]benzoate
CID 10695789

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate (CID 135484042) is methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCCCSc2nc(-c3ccc(-c4ccccc4)cc3)cc(=O)[nH]2)s1.
What is the InChIKey of methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate?
The InChIKey is RJQGRPGEJHKDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S2/c1-32-26(31)24-16-15-22(34-24)10-6-3-7-17-33-27-28-23(18-25(30)29-27)21-13-11-20(12-14-21)19-8-4-2-5-9-19/h2,4-5,8-9,11-16,18H,3,6-7,10,17H2,1H3,(H,28,29,30).
What are the key properties of methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate?
methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate has a molecular weight of 490.65 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate is sourced from PubChem (CID 135484042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).