1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea

C22H21N5OS2 — CID 69056645

IUPAC1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea
SMILESCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(SC)cc2)cc1
InChIInChI=1S/C22H21N5OS2/c1-3-17-18(19-20(23)24-12-25-21(19)30-17)13-4-6-14(7-5-13)26-22(28)27-15-8-10-16(29-2)11-9-15/h4-12H,3H2,1-2H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyAENQPUKAQKZZOZ-UHFFFAOYSA-N
MW435.58 g/mol
LogP5.87
Rot. Bonds5

About 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea

1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 69056645) has the molecular formula C22H21N5OS2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID69056645
Molecular FormulaC22H21N5OS2
Molecular Weight435.58 g/mol
Exact Mass435.12
IUPAC Name1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea
SMILESCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(SC)cc2)cc1
InChIInChI=1S/C22H21N5OS2/c1-3-17-18(19-20(23)24-12-25-21(19)30-17)13-4-6-14(7-5-13)26-22(28)27-15-8-10-16(29-2)11-9-15/h4-12H,3H2,1-2H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyAENQPUKAQKZZOZ-UHFFFAOYSA-N
XLogP5.87
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-hydroxy-4-methylphenyl)urea
CID 69062505
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-morpholin-4-ylphenyl)urea
CID 69058929
5-(4-aminophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 69061425
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-fluorophenyl)urea
CID 6539995
1-[4-[4-amino-6-[[4-(dimethylamino)phenyl]methyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-ethylphenyl)urea
CID 69062002
N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 69058758
(2S)-2-[[6-ethyl-5-(4-methylsulfanylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 155514893
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 6539992
1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
CID 6540015
(E)-N-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 69058611
1-[4-[4-amino-6-[2-(dimethylamino)ethyl]thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69058182
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea
CID 69053394

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea (CID 69056645) is 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea is CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(SC)cc2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is AENQPUKAQKZZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS2/c1-3-17-18(19-20(23)24-12-25-21(19)30-17)13-4-6-14(7-5-13)26-22(28)27-15-8-10-16(29-2)11-9-15/h4-12H,3H2,1-2H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea?
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 435.58 g/mol, XLogP of 5.87, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 69056645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).