3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide

C33H21Cl2N5O2S — CID 143201731

IUPAC3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide
SMILESN#Cc1c(-c2cccc(-n3ccc4ccccc43)c2)nc(SCc2cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c2)[nH]c1=O
InChIInChI=1S/C33H21Cl2N5O2S/c34-27-12-11-23(17-28(27)35)31(41)37-24-8-3-5-20(15-24)19-43-33-38-30(26(18-36)32(42)39-33)22-7-4-9-25(16-22)40-14-13-21-6-1-2-10-29(21)40/h1-17H,19H2,(H,37,41)(H,38,39,42)
InChIKeyONNAPZZEULXCQL-UHFFFAOYSA-N
MW622.54 g/mol
LogP8.10
Rot. Bonds7

About 3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide

3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide (PubChem CID 143201731) has the molecular formula C33H21Cl2N5O2S and a molecular weight of 622.54 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide
PubChem CID143201731
Molecular FormulaC33H21Cl2N5O2S
Molecular Weight622.54 g/mol
Exact Mass621.08
IUPAC Name3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide
SMILESN#Cc1c(-c2cccc(-n3ccc4ccccc43)c2)nc(SCc2cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c2)[nH]c1=O
InChIInChI=1S/C33H21Cl2N5O2S/c34-27-12-11-23(17-28(27)35)31(41)37-24-8-3-5-20(15-24)19-43-33-38-30(26(18-36)32(42)39-33)22-7-4-9-25(16-22)40-14-13-21-6-1-2-10-29(21)40/h1-17H,19H2,(H,37,41)(H,38,39,42)
InChIKeyONNAPZZEULXCQL-UHFFFAOYSA-N
XLogP8.10
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.54
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-6-methoxypyridine-4-carboxamide
CID 143201750
N-[3-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]-2,4-dimethoxybenzamide
CID 143201752
3-[2-[(2Z)-2-amino-2-hydrazinylideneethyl]sulfanyl-5-cyano-6-oxo-1H-pyrimidin-4-yl]-N-phenylbenzamide
CID 176980247
2-benzylsulfanyl-4-(3-bromophenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162675089
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552446
4-(3,4-dichlorophenyl)-2-[2-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 162652094
4-(3,4-dichlorophenyl)-2-ethylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136863117
2-benzylsulfanyl-4-(9-ethylcarbazol-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135537593
2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135667159
3,4-dichloro-N-[3-(chloromethyl)phenyl]benzamide
CID 114293273
4-(3,4-dichlorophenyl)-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidine-5-carbonitrile
CID 136863118
methyl 4-[[5-cyano-6-oxo-4-(4-phenylsulfanylphenyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 155818129

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide (CID 143201731) is 3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide is N#Cc1c(-c2cccc(-n3ccc4ccccc43)c2)nc(SCc2cccc(NC(=O)c3ccc(Cl)c(Cl)c3)c2)[nH]c1=O.
What is the InChIKey of 3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide?
The InChIKey is ONNAPZZEULXCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21Cl2N5O2S/c34-27-12-11-23(17-28(27)35)31(41)37-24-8-3-5-20(15-24)19-43-33-38-30(26(18-36)32(42)39-33)22-7-4-9-25(16-22)40-14-13-21-6-1-2-10-29(21)40/h1-17H,19H2,(H,37,41)(H,38,39,42).
What are the key properties of 3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide?
3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide has a molecular weight of 622.54 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[[5-cyano-4-(3-indol-1-ylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]benzamide is sourced from PubChem (CID 143201731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).