1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

C19H17N5OS — CID 57477312

IUPAC1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H17N5OS/c25-19(16-11-13-3-1-2-4-15(13)26-16)24-9-7-23(8-10-24)18-14-5-6-20-17(14)21-12-22-18/h1-6,11-12H,7-10H2,(H,20,21,22)
InChIKeyROCUVLNYVADOHA-UHFFFAOYSA-N
MW363.45 g/mol
LogP3.13
Rot. Bonds2

About 1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone

1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 57477312) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID57477312
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C19H17N5OS/c25-19(16-11-13-3-1-2-4-15(13)26-16)24-9-7-23(8-10-24)18-14-5-6-20-17(14)21-12-22-18/h1-6,11-12H,7-10H2,(H,20,21,22)
InChIKeyROCUVLNYVADOHA-UHFFFAOYSA-N
XLogP3.13
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone (CID 57477312) is 1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1cc2ccccc2s1)N1CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is ROCUVLNYVADOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS/c25-19(16-11-13-3-1-2-4-15(13)26-16)24-9-7-23(8-10-24)18-14-5-6-20-17(14)21-12-22-18/h1-6,11-12H,7-10H2,(H,20,21,22).
What are the key properties of 1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone?
1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 363.45 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 57477312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).