4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide

C11H14N4O2S — CID 127338304

IUPAC4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C11H14N4O2S/c16-18(17)6-1-4-15(5-7-18)11-9-2-3-12-10(9)13-8-14-11/h2-3,8H,1,4-7H2,(H,12,13,14)
InChIKeyWLIPYZUWDJFHEH-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.58
Rot. Bonds1

About 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide

4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide (PubChem CID 127338304) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide
PubChem CID127338304
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide
SMILESO=S1(=O)CCCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C11H14N4O2S/c16-18(17)6-1-4-15(5-7-18)11-9-2-3-12-10(9)13-8-14-11/h2-3,8H,1,4-7H2,(H,12,13,14)
InChIKeyWLIPYZUWDJFHEH-UHFFFAOYSA-N
XLogP0.58
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 155953699
4-(4-methylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873280
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
4-(4,7-diazaspiro[2.6]nonan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 66653687
1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 146089042
(5S)-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95726431
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
4-(4-cyclopropylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 155974317
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
(5S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,6-diazaspiro[4.5]decane
CID 129267667
7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decane
CID 122559840
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 171323909

Frequently Asked Questions

What is the IUPAC name of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide (CID 127338304) is 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide is O=S1(=O)CCCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is WLIPYZUWDJFHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c16-18(17)6-1-4-15(5-7-18)11-9-2-3-12-10(9)13-8-14-11/h2-3,8H,1,4-7H2,(H,12,13,14).
What are the key properties of 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide?
4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 266.33 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 127338304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).