6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one

C17H16N4OS — CID 161116724

IUPAC6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one
SMILESCCc1[nH]c2ncnc(Nc3ccc4c(c3)SC(=O)C4)c2c1C
InChIInChI=1S/C17H16N4OS/c1-3-12-9(2)15-16(18-8-19-17(15)21-12)20-11-5-4-10-6-14(22)23-13(10)7-11/h4-5,7-8H,3,6H2,1-2H3,(H2,18,19,20,21)
InChIKeyARZDSYQENGFQRF-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.75
Rot. Bonds3

About 6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one

6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one (PubChem CID 161116724) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one.

Molecular Properties

Compound Name6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one
PubChem CID161116724
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one
SMILESCCc1[nH]c2ncnc(Nc3ccc4c(c3)SC(=O)C4)c2c1C
InChIInChI=1S/C17H16N4OS/c1-3-12-9(2)15-16(18-8-19-17(15)21-12)20-11-5-4-10-6-14(22)23-13(10)7-11/h4-5,7-8H,3,6H2,1-2H3,(H2,18,19,20,21)
InChIKeyARZDSYQENGFQRF-UHFFFAOYSA-N
XLogP3.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 13492273
N,N-dimethyl-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159629055
(7-methylsulfonyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-piperidin-1-ylmethanone;6-[[2-(piperidine-1-carbonyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]-3H-1-benzothiophen-2-one
CID 157072591
N-(cyclopropylmethyl)-4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(2-oxo-3H-1-benzothiophen-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 161200081
4-N-(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-methanimidoyl-5-methoxybenzene-1,4-diamine
CID 144594944
4-N-(3,4-dimethylphenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544240
1-ethyl-3-(3-ethyl-4-methylanilino)pyrazin-2-one
CID 133440153
6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 18095960
ethyl 4-(4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791806
6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014810
6-[[6-(4-methylphenyl)sulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 73442307
4-N-(1-benzothiophen-5-yl)-6-N-ethyl-5-methylpyrimidine-4,6-diamine
CID 80842791

Frequently Asked Questions

What is the IUPAC name of 6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one?
The IUPAC name of 6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one (CID 161116724) is 6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one.
What is the SMILES notation for 6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one?
The canonical SMILES for 6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one is CCc1[nH]c2ncnc(Nc3ccc4c(c3)SC(=O)C4)c2c1C.
What is the InChIKey of 6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one?
The InChIKey is ARZDSYQENGFQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-3-12-9(2)15-16(18-8-19-17(15)21-12)20-11-5-4-10-6-14(22)23-13(10)7-11/h4-5,7-8H,3,6H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one?
6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one has a molecular weight of 324.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-ethyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3H-1-benzothiophen-2-one is sourced from PubChem (CID 161116724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).