1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone

C14H14N2O3S2 — CID 115964101

IUPAC1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCc3sccc3C2C)s1
InChIInChI=1S/C14H14N2O3S2/c1-8-10-4-6-20-12(10)3-5-15(8)14-11(16(18)19)7-13(21-14)9(2)17/h4,6-8H,3,5H2,1-2H3
InChIKeyVSMHUBOTPGSYPS-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.04
Rot. Bonds3

About 1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone

1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone (PubChem CID 115964101) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone
PubChem CID115964101
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(N2CCc3sccc3C2C)s1
InChIInChI=1S/C14H14N2O3S2/c1-8-10-4-6-20-12(10)3-5-15(8)14-11(16(18)19)7-13(21-14)9(2)17/h4,6-8H,3,5H2,1-2H3
InChIKeyVSMHUBOTPGSYPS-UHFFFAOYSA-N
XLogP4.04
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone (CID 115964101) is 1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(N2CCc3sccc3C2C)s1.
What is the InChIKey of 1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone?
The InChIKey is VSMHUBOTPGSYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-8-10-4-6-20-12(10)3-5-15(8)14-11(16(18)19)7-13(21-14)9(2)17/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone?
1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone has a molecular weight of 322.41 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 115964101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).