N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide

C28H26N4O2S2 — CID 21010398

IUPACN-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide
SMILESCCc1ccc(-c2csc3ncnc(Nc4ccccc4S(=O)(=O)N(CC)c4ccccc4)c23)cc1
InChIInChI=1S/C28H26N4O2S2/c1-3-20-14-16-21(17-15-20)23-18-35-28-26(23)27(29-19-30-28)31-24-12-8-9-13-25(24)36(33,34)32(4-2)22-10-6-5-7-11-22/h5-19H,3-4H2,1-2H3,(H,29,30,31)
InChIKeyMKCWHGGTLKTTFJ-UHFFFAOYSA-N
MW514.68 g/mol
LogP6.88
Rot. Bonds8

About N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide

N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide (PubChem CID 21010398) has the molecular formula C28H26N4O2S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide
PubChem CID21010398
Molecular FormulaC28H26N4O2S2
Molecular Weight514.68 g/mol
Exact Mass514.15
IUPAC NameN-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide
SMILESCCc1ccc(-c2csc3ncnc(Nc4ccccc4S(=O)(=O)N(CC)c4ccccc4)c23)cc1
InChIInChI=1S/C28H26N4O2S2/c1-3-20-14-16-21(17-15-20)23-18-35-28-26(23)27(29-19-30-28)31-24-12-8-9-13-25(24)36(33,34)32(4-2)22-10-6-5-7-11-22/h5-19H,3-4H2,1-2H3,(H,29,30,31)
InChIKeyMKCWHGGTLKTTFJ-UHFFFAOYSA-N
XLogP6.88
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011004
3-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-4-methylbenzoic acid
CID 21012436
4-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoic acid
CID 28840699
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28505372
2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanedioic acid
CID 82022263
5-(4-ethylphenyl)-N-[4-(2-methylpropoxy)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21012287
N-(2-chlorophenyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21009623
5-(3,4-dimethylphenyl)-N-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635985
5-(4-fluorophenyl)-N-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 1194680
N-(2-methylphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011105
N-(2-propan-2-ylphenyl)-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695510
1-[[5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione
CID 28695432

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide?
The IUPAC name of N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide (CID 21010398) is N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide?
The canonical SMILES for N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide is CCc1ccc(-c2csc3ncnc(Nc4ccccc4S(=O)(=O)N(CC)c4ccccc4)c23)cc1.
What is the InChIKey of N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide?
The InChIKey is MKCWHGGTLKTTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S2/c1-3-20-14-16-21(17-15-20)23-18-35-28-26(23)27(29-19-30-28)31-24-12-8-9-13-25(24)36(33,34)32(4-2)22-10-6-5-7-11-22/h5-19H,3-4H2,1-2H3,(H,29,30,31).
What are the key properties of N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide?
N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide has a molecular weight of 514.68 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 21010398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).