2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine

C15H10ClN3S — CID 87604181

IUPAC2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1ccc2sc(-c3nc(Cl)nc4[nH]ccc34)cc2c1
InChIInChI=1S/C15H10ClN3S/c1-8-2-3-11-9(6-8)7-12(20-11)13-10-4-5-17-14(10)19-15(16)18-13/h2-7H,1H3,(H,17,18,19)
InChIKeyHACMSEJQSFXGJW-UHFFFAOYSA-N
MW299.79 g/mol
LogP4.80
Rot. Bonds1

About 2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine

2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 87604181) has the molecular formula C15H10ClN3S and a molecular weight of 299.79 g/mol. Its IUPAC name is 2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID87604181
Molecular FormulaC15H10ClN3S
Molecular Weight299.79 g/mol
Exact Mass299.03
IUPAC Name2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1ccc2sc(-c3nc(Cl)nc4[nH]ccc34)cc2c1
InChIInChI=1S/C15H10ClN3S/c1-8-2-3-11-9(6-8)7-12(20-11)13-10-4-5-17-14(10)19-15(16)18-13/h2-7H,1H3,(H,17,18,19)
InChIKeyHACMSEJQSFXGJW-UHFFFAOYSA-N
XLogP4.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.79
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine (CID 87604181) is 2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine is Cc1ccc2sc(-c3nc(Cl)nc4[nH]ccc34)cc2c1.
What is the InChIKey of 2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is HACMSEJQSFXGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3S/c1-8-2-3-11-9(6-8)7-12(20-11)13-10-4-5-17-14(10)19-15(16)18-13/h2-7H,1H3,(H,17,18,19).
What are the key properties of 2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine?
2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 299.79 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(5-methyl-1-benzothiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 87604181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).