(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone

C12H8ClN3OS — CID 134283062

IUPAC(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C12H8ClN3OS/c1-6-2-3-18-10(6)9(17)7-4-14-12-8(7)11(13)15-5-16-12/h2-5H,1H3,(H,14,15,16)
InChIKeyGIHSBIJQHIIRMZ-UHFFFAOYSA-N
MW277.74 g/mol
LogP3.21
Rot. Bonds2

About (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone

(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone (PubChem CID 134283062) has the molecular formula C12H8ClN3OS and a molecular weight of 277.74 g/mol. Its IUPAC name is (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone
PubChem CID134283062
Molecular FormulaC12H8ClN3OS
Molecular Weight277.74 g/mol
Exact Mass277.01
IUPAC Name(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)c1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C12H8ClN3OS/c1-6-2-3-18-10(6)9(17)7-4-14-12-8(7)11(13)15-5-16-12/h2-5H,1H3,(H,14,15,16)
InChIKeyGIHSBIJQHIIRMZ-UHFFFAOYSA-N
XLogP3.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.74
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chlorophenoxy)phenyl]-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone
CID 134283436
1H-indol-3-yl-(3-methylthiophen-2-yl)methanone
CID 43463190
(4-ethoxy-1H-indol-3-yl)-(3-methylthiophen-2-yl)methanone
CID 83163405
(5-amino-1H-pyrazol-4-yl)-(3-methylthiophen-2-yl)methanone
CID 79992375
(2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(2-methylphenyl)methanone
CID 134282882
(4-chloronaphthalen-1-yl)-(3-methylthiophen-2-yl)methanone
CID 79596882
(5-ethoxy-1H-indol-3-yl)-(3-methylthiophen-2-yl)methanone
CID 80643241
(2,5-dimethylphenyl)-(3-methylthiophen-2-yl)methanone
CID 43462518
(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-thiophen-2-ylmethanone
CID 115512654
(3-bromothiophen-2-yl)-(4-methyl-1H-indol-3-yl)methanone
CID 63796678
(5-chlorothiophen-2-yl)-(3-methylthiophen-2-yl)methanone
CID 43463073
(5-fluoro-2-pyridinyl)-(3-methylthiophen-2-yl)methanone
CID 79992482

Frequently Asked Questions

What is the IUPAC name of (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone?
The IUPAC name of (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone (CID 134283062) is (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)c1c[nH]c2ncnc(Cl)c12.
What is the InChIKey of (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone?
The InChIKey is GIHSBIJQHIIRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3OS/c1-6-2-3-18-10(6)9(17)7-4-14-12-8(7)11(13)15-5-16-12/h2-5H,1H3,(H,14,15,16).
What are the key properties of (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone?
(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone has a molecular weight of 277.74 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 134283062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).