ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

C32H45N3O3S3 — CID 167489862

IUPACethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCC.CC.CC.COC(=O)c1cc(-c2cccs2)cnc1Nc1nc(CCC(C)C)c(-c2ccc(S(C)=O)cc2)s1
InChIInChI=1S/C26H27N3O3S3.3C2H6/c1-16(2)7-12-21-23(17-8-10-19(11-9-17)35(4)31)34-26(28-21)29-24-20(25(30)32-3)14-18(15-27-24)22-6-5-13-33-22;3*1-2/h5-6,8-11,13-16H,7,12H2,1-4H3,(H,27,28,29);3*1-2H3
InChIKeyUEPBMZHJJBDSQS-UHFFFAOYSA-N
MW615.93 g/mol
LogP9.87
Rot. Bonds9

About ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate

ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (PubChem CID 167489862) has the molecular formula C32H45N3O3S3 and a molecular weight of 615.93 g/mol. Its IUPAC name is ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
PubChem CID167489862
Molecular FormulaC32H45N3O3S3
Molecular Weight615.93 g/mol
Exact Mass615.26
IUPAC Nameethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
SMILESCC.CC.CC.COC(=O)c1cc(-c2cccs2)cnc1Nc1nc(CCC(C)C)c(-c2ccc(S(C)=O)cc2)s1
InChIInChI=1S/C26H27N3O3S3.3C2H6/c1-16(2)7-12-21-23(17-8-10-19(11-9-17)35(4)31)34-26(28-21)29-24-20(25(30)32-3)14-18(15-27-24)22-6-5-13-33-22;3*1-2/h5-6,8-11,13-16H,7,12H2,1-4H3,(H,27,28,29);3*1-2H3
InChIKeyUEPBMZHJJBDSQS-UHFFFAOYSA-N
XLogP9.87
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.93
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 167489882
CID 167489882
methyl 2-[[4-(cyclopenten-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 171646341
methyl 2-[[4-(4-fluoro-4-methylcyclohexen-1-yl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate
CID 171646361
2-[[5-(3,4-dichlorophenyl)-4-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid;ethane
CID 167489803
2-[[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 171646447
2-[[4-[4-chloro-3-(2-methoxyethoxy)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489081
2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid;ethane
CID 156849738
2-[[4-(3-ethoxy-4-fluorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489216
2-[[4-(3-chloro-4-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 156849739
2-[[4-[4-[2-[2-(diethylamino)ethoxy]ethoxy]phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid;N,N-dimethylmethanamine
CID 167489379
2-[[4-[3-methoxy-5-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 167489191
2-[[5-(2-methylpropyl)-4-(3-propoxyphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylic acid
CID 168739584

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The IUPAC name of ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate (CID 167489862) is ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate.
What is the SMILES notation for ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The canonical SMILES for ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is CC.CC.CC.COC(=O)c1cc(-c2cccs2)cnc1Nc1nc(CCC(C)C)c(-c2ccc(S(C)=O)cc2)s1.
What is the InChIKey of ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
The InChIKey is UEPBMZHJJBDSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S3.3C2H6/c1-16(2)7-12-21-23(17-8-10-19(11-9-17)35(4)31)34-26(28-21)29-24-20(25(30)32-3)14-18(15-27-24)22-6-5-13-33-22;3*1-2/h5-6,8-11,13-16H,7,12H2,1-4H3,(H,27,28,29);3*1-2H3.
What are the key properties of ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate?
ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate has a molecular weight of 615.93 g/mol, XLogP of 9.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[4-(3-methylbutyl)-5-(4-methylsulfinylphenyl)-1,3-thiazol-2-yl]amino]-5-thiophen-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 167489862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).