1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane

C29H29N5OS — CID 167497670

IUPAC1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane
SMILESCC.Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1
InChIInChI=1S/C27H23N5OS.C2H6/c1-31-15-20(13-30-31)21-14-29-27(28)25-22(16-34-26(21)25)18-7-8-23-19(12-18)9-10-32(23)24(33)11-17-5-3-2-4-6-17;1-2/h2-8,12-16H,9-11H2,1H3,(H2,28,29);1-2H3
InChIKeySNBYLRQTAXYLQN-UHFFFAOYSA-N
MW495.65 g/mol
LogP6.10
Rot. Bonds4

About 1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane

1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane (PubChem CID 167497670) has the molecular formula C29H29N5OS and a molecular weight of 495.65 g/mol. Its IUPAC name is 1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane.

Molecular Properties

Compound Name1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane
PubChem CID167497670
Molecular FormulaC29H29N5OS
Molecular Weight495.65 g/mol
Exact Mass495.21
IUPAC Name1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane
SMILESCC.Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1
InChIInChI=1S/C27H23N5OS.C2H6/c1-31-15-20(13-30-31)21-14-29-27(28)25-22(16-34-26(21)25)18-7-8-23-19(12-18)9-10-32(23)24(33)11-17-5-3-2-4-6-17;1-2/h2-8,12-16H,9-11H2,1H3,(H2,28,29);1-2H3
InChIKeySNBYLRQTAXYLQN-UHFFFAOYSA-N
XLogP6.10
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 167497685
CID 167497685
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(3,5-dichlorophenyl)ethanone
CID 66823605
1-[4-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 70685599
1-[5-[4-amino-7-(azetidin-3-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(3-methylphenyl)ethanone
CID 66824049
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 53468253
2-(3-fluorophenyl)-1-[5-(1-methylpyrazol-3-yl)-2,3-dihydroindol-1-yl]ethanone
CID 71015740
1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3-dihydroindole-6-carboxylic acid
CID 154780775
1-[5-(4-amino-5-ethylpyrrolo[3,2-d]pyrimidin-7-yl)-2,3-dihydroindol-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 177376083
4-amino-7-(1-methylpyrazol-4-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]thieno[3,2-c]pyridine-3-carboxamide
CID 69204361
2-(3-methoxyphenyl)-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]ethanone
CID 27899486
N-[2-[4-[4-amino-3-(4-phenoxyphenyl)thieno[3,2-c]pyridin-7-yl]pyrazol-1-yl]ethyl]prop-2-enamide
CID 122188517
7-(3-methylsulfonylphenyl)-3-phenylthieno[3,2-c]pyridin-4-amine
CID 141322450

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane?
The IUPAC name of 1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane (CID 167497670) is 1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane.
What is the SMILES notation for 1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane?
The canonical SMILES for 1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane is CC.Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1.
What is the InChIKey of 1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane?
The InChIKey is SNBYLRQTAXYLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS.C2H6/c1-31-15-20(13-30-31)21-14-29-27(28)25-22(16-34-26(21)25)18-7-8-23-19(12-18)9-10-32(23)24(33)11-17-5-3-2-4-6-17;1-2/h2-8,12-16H,9-11H2,1H3,(H2,28,29);1-2H3.
What are the key properties of 1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane?
1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane has a molecular weight of 495.65 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-amino-7-(1-methylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]-2,3-dihydroindol-1-yl]-2-phenylethanone;ethane is sourced from PubChem (CID 167497670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).