1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea

C27H25N5O3S2 — CID 68995209

IUPAC1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(C)sc2-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25N5O3S2/c1-4-28-27(33)31-20-9-7-19(8-10-20)24-25(36-18(3)30-24)22-13-15-29-26-23(22)14-16-32(26)37(34,35)21-11-5-17(2)6-12-21/h5-16H,4H2,1-3H3,(H2,28,31,33)
InChIKeySWKUOAVJTFQMPD-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.82
Rot. Bonds6

About 1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea

1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea (PubChem CID 68995209) has the molecular formula C27H25N5O3S2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea
PubChem CID68995209
Molecular FormulaC27H25N5O3S2
Molecular Weight531.66 g/mol
Exact Mass531.14
IUPAC Name1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(C)sc2-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H25N5O3S2/c1-4-28-27(33)31-20-9-7-19(8-10-20)24-25(36-18(3)30-24)22-13-15-29-26-23(22)14-16-32(26)37(34,35)21-11-5-17(2)6-12-21/h5-16H,4H2,1-3H3,(H2,28,31,33)
InChIKeySWKUOAVJTFQMPD-UHFFFAOYSA-N
XLogP5.82
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea (CID 68995209) is 1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(C)sc2-c2ccnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea?
The InChIKey is SWKUOAVJTFQMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S2/c1-4-28-27(33)31-20-9-7-19(8-10-20)24-25(36-18(3)30-24)22-13-15-29-26-23(22)14-16-32(26)37(34,35)21-11-5-17(2)6-12-21/h5-16H,4H2,1-3H3,(H2,28,31,33).
What are the key properties of 1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea?
1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea has a molecular weight of 531.66 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea is sourced from PubChem (CID 68995209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).