2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde

C30H31N5OS2 — CID 138566640

IUPAC2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde
SMILESCC1=CC(C)NN1c1ccc(SNc2cncc(-c3ccc(-c4ccc(C=O)c(CN(C)C)c4)s3)c2)cc1
InChIInChI=1S/C30H31N5OS2/c1-20-13-21(2)35(32-20)27-7-9-28(10-8-27)38-33-26-15-24(16-31-17-26)30-12-11-29(37-30)22-5-6-23(19-36)25(14-22)18-34(3)4/h5-17,19-20,32-33H,18H2,1-4H3
InChIKeyIBAQKNGGVLQNLA-UHFFFAOYSA-N
MW541.75 g/mol
LogP7.09
Rot. Bonds9

About 2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde

2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde (PubChem CID 138566640) has the molecular formula C30H31N5OS2 and a molecular weight of 541.75 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde
PubChem CID138566640
Molecular FormulaC30H31N5OS2
Molecular Weight541.75 g/mol
Exact Mass541.20
IUPAC Name2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde
SMILESCC1=CC(C)NN1c1ccc(SNc2cncc(-c3ccc(-c4ccc(C=O)c(CN(C)C)c4)s3)c2)cc1
InChIInChI=1S/C30H31N5OS2/c1-20-13-21(2)35(32-20)27-7-9-28(10-8-27)38-33-26-15-24(16-31-17-26)30-12-11-29(37-30)22-5-6-23(19-36)25(14-22)18-34(3)4/h5-17,19-20,32-33H,18H2,1-4H3
InChIKeyIBAQKNGGVLQNLA-UHFFFAOYSA-N
XLogP7.09
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.75
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde?
The IUPAC name of 2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde (CID 138566640) is 2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde is CC1=CC(C)NN1c1ccc(SNc2cncc(-c3ccc(-c4ccc(C=O)c(CN(C)C)c4)s3)c2)cc1.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde?
The InChIKey is IBAQKNGGVLQNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5OS2/c1-20-13-21(2)35(32-20)27-7-9-28(10-8-27)38-33-26-15-24(16-31-17-26)30-12-11-29(37-30)22-5-6-23(19-36)25(14-22)18-34(3)4/h5-17,19-20,32-33H,18H2,1-4H3.
What are the key properties of 2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde?
2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde has a molecular weight of 541.75 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-[5-[5-[[4-(3,5-dimethyl-1,5-dihydropyrazol-2-yl)phenyl]sulfanylamino]-3-pyridinyl]thiophen-2-yl]benzaldehyde is sourced from PubChem (CID 138566640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).