7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde

C18H14F2N2OS — CID 176861071

IUPAC7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde
SMILESCc1cc2cc(C=O)sc2c(N[C@@H]2CCc3cc(F)c(F)cc32)n1
InChIInChI=1S/C18H14F2N2OS/c1-9-4-11-5-12(8-23)24-17(11)18(21-9)22-16-3-2-10-6-14(19)15(20)7-13(10)16/h4-8,16H,2-3H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyRXEPLMFUANFTAY-MRXNPFEDSA-N
MW344.39 g/mol
LogP4.79
Rot. Bonds3

About 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde

7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde (PubChem CID 176861071) has the molecular formula C18H14F2N2OS and a molecular weight of 344.39 g/mol. Its IUPAC name is 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde
PubChem CID176861071
Molecular FormulaC18H14F2N2OS
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde
SMILESCc1cc2cc(C=O)sc2c(N[C@@H]2CCc3cc(F)c(F)cc32)n1
InChIInChI=1S/C18H14F2N2OS/c1-9-4-11-5-12(8-23)24-17(11)18(21-9)22-16-3-2-10-6-14(19)15(20)7-13(10)16/h4-8,16H,2-3H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyRXEPLMFUANFTAY-MRXNPFEDSA-N
XLogP4.79
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde?
The IUPAC name of 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde (CID 176861071) is 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde.
What is the SMILES notation for 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde?
The canonical SMILES for 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde is Cc1cc2cc(C=O)sc2c(N[C@@H]2CCc3cc(F)c(F)cc32)n1.
What is the InChIKey of 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde?
The InChIKey is RXEPLMFUANFTAY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H14F2N2OS/c1-9-4-11-5-12(8-23)24-17(11)18(21-9)22-16-3-2-10-6-14(19)15(20)7-13(10)16/h4-8,16H,2-3H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde?
7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde has a molecular weight of 344.39 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]-5-methylthieno[2,3-c]pyridine-2-carbaldehyde is sourced from PubChem (CID 176861071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).