methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate

C24H23N3O4S3 — CID 54198026

IUPACmethyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2cccnc2)s1
InChIInChI=1S/C24H23N3O4S3/c1-31-24(28)22-11-10-20(33-22)4-3-14-27(34(29,30)21-5-2-12-25-16-21)17-18-6-8-19(9-7-18)23-26-13-15-32-23/h2,5-13,15-16H,3-4,14,17H2,1H3
InChIKeyPNFXHZAYMOTFPN-UHFFFAOYSA-N
MW513.67 g/mol
LogP4.88
Rot. Bonds10

About methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate

methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate (PubChem CID 54198026) has the molecular formula C24H23N3O4S3 and a molecular weight of 513.67 g/mol. Its IUPAC name is methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate
PubChem CID54198026
Molecular FormulaC24H23N3O4S3
Molecular Weight513.67 g/mol
Exact Mass513.09
IUPAC Namemethyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2cccnc2)s1
InChIInChI=1S/C24H23N3O4S3/c1-31-24(28)22-11-10-20(33-22)4-3-14-27(34(29,30)21-5-2-12-25-16-21)17-18-6-8-19(9-7-18)23-26-13-15-32-23/h2,5-13,15-16H,3-4,14,17H2,1H3
InChIKeyPNFXHZAYMOTFPN-UHFFFAOYSA-N
XLogP4.88
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate (CID 54198026) is methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCN(Cc2ccc(-c3nccs3)cc2)S(=O)(=O)c2cccnc2)s1.
What is the InChIKey of methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate?
The InChIKey is PNFXHZAYMOTFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S3/c1-31-24(28)22-11-10-20(33-22)4-3-14-27(34(29,30)21-5-2-12-25-16-21)17-18-6-8-19(9-7-18)23-26-13-15-32-23/h2,5-13,15-16H,3-4,14,17H2,1H3.
What are the key properties of methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate?
methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate has a molecular weight of 513.67 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 54198026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).