N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide

C25H22ClN5O2S2 — CID 143691908

IUPACN-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)c21
InChIInChI=1S/C25H22ClN5O2S2/c1-34-14-23(32)27-9-11-31-10-7-19-24(31)25(29-15-28-19)30-16-5-6-21(18(26)13-16)33-20-3-2-4-22-17(20)8-12-35-22/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyLTWPQJUIJHVAPN-UHFFFAOYSA-N
MW524.07 g/mol
LogP6.31
Rot. Bonds9

About N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide

N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide (PubChem CID 143691908) has the molecular formula C25H22ClN5O2S2 and a molecular weight of 524.07 g/mol. Its IUPAC name is N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide
PubChem CID143691908
Molecular FormulaC25H22ClN5O2S2
Molecular Weight524.07 g/mol
Exact Mass523.09
IUPAC NameN-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)c21
InChIInChI=1S/C25H22ClN5O2S2/c1-34-14-23(32)27-9-11-31-10-7-19-24(31)25(29-15-28-19)30-16-5-6-21(18(26)13-16)33-20-3-2-4-22-17(20)8-12-35-22/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyLTWPQJUIJHVAPN-UHFFFAOYSA-N
XLogP6.31
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.07
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methoxyacetamide
CID 59139695
2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide
CID 59139661
2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]acetamide;dihydrochloride
CID 68660747
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide;methanesulfonic acid
CID 87534155
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-fluoro-2-methylpropanamide
CID 59139593
(2S)-2-amino-N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxypropanamide
CID 59139731
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 59139592
N-[2-[4-[3-chloro-4-(1-methylindol-4-yl)oxyanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 59139686
N-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide;methanesulfonic acid
CID 87522366
N-[2-[4-[4-(1-benzothiophen-6-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfonylacetamide
CID 25026280
[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 68630513
tert-butyl N-[1-[2-[4-[4-(1,2-benzothiazol-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 86634522

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide (CID 143691908) is N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide is CSCC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sccc45)c(Cl)c3)c21.
What is the InChIKey of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide?
The InChIKey is LTWPQJUIJHVAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O2S2/c1-34-14-23(32)27-9-11-31-10-7-19-24(31)25(29-15-28-19)30-16-5-6-21(18(26)13-16)33-20-3-2-4-22-17(20)8-12-35-22/h2-8,10,12-13,15H,9,11,14H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide?
N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide has a molecular weight of 524.07 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(1-benzothiophen-4-yloxy)-3-chloroanilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 143691908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).