3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid

C23H19ClFN5O5S — CID 143342597

IUPAC3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)C1=CC2C(C=C1)C(Nc1c[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc13)CS2(=O)=O
InChIInChI=1S/C23H19ClFN5O5S/c24-14-5-11(1-4-15(14)25)7-27-22(31)21-20-19(28-10-29-21)16(8-26-20)30-17-9-36(34,35)18-6-12(23(32)33)2-3-13(17)18/h1-6,8,10,13,17-18,26,30H,7,9H2,(H,27,31)(H,32,33)
InChIKeyKIFYTWYPTRPVAQ-UHFFFAOYSA-N
MW531.95 g/mol
LogP2.45
Rot. Bonds6

About 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid

3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid (PubChem CID 143342597) has the molecular formula C23H19ClFN5O5S and a molecular weight of 531.95 g/mol. Its IUPAC name is 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid
PubChem CID143342597
Molecular FormulaC23H19ClFN5O5S
Molecular Weight531.95 g/mol
Exact Mass531.08
IUPAC Name3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid
SMILESO=C(O)C1=CC2C(C=C1)C(Nc1c[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc13)CS2(=O)=O
InChIInChI=1S/C23H19ClFN5O5S/c24-14-5-11(1-4-15(14)25)7-27-22(31)21-20-19(28-10-29-21)16(8-26-20)30-17-9-36(34,35)18-6-12(23(32)33)2-3-13(17)18/h1-6,8,10,13,17-18,26,30H,7,9H2,(H,27,31)(H,32,33)
InChIKeyKIFYTWYPTRPVAQ-UHFFFAOYSA-N
XLogP2.45
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.95
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid?
The IUPAC name of 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid (CID 143342597) is 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid.
What is the SMILES notation for 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid?
The canonical SMILES for 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid is O=C(O)C1=CC2C(C=C1)C(Nc1c[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc13)CS2(=O)=O.
What is the InChIKey of 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid?
The InChIKey is KIFYTWYPTRPVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O5S/c24-14-5-11(1-4-15(14)25)7-27-22(31)21-20-19(28-10-29-21)16(8-26-20)30-17-9-36(34,35)18-6-12(23(32)33)2-3-13(17)18/h1-6,8,10,13,17-18,26,30H,7,9H2,(H,27,31)(H,32,33).
What are the key properties of 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid?
3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid has a molecular weight of 531.95 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]-1,1-dioxo-2,3,3a,7a-tetrahydro-1-benzothiophene-6-carboxylic acid is sourced from PubChem (CID 143342597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).