(3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone

C18H17N3O3S — CID 23800286

IUPAC(3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone
SMILESCCCCc1ccc2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)sc2n1
InChIInChI=1S/C18H17N3O3S/c1-2-3-4-12-7-10-14-15(19)17(25-18(14)20-12)16(22)11-5-8-13(9-6-11)21(23)24/h5-10H,2-4,19H2,1H3
InChIKeyPDYLHXNPYFFDCW-UHFFFAOYSA-N
MW355.42 g/mol
LogP4.36
Rot. Bonds6

About (3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone

(3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone (PubChem CID 23800286) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is (3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone
PubChem CID23800286
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name(3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone
SMILESCCCCc1ccc2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)sc2n1
InChIInChI=1S/C18H17N3O3S/c1-2-3-4-12-7-10-14-15(19)17(25-18(14)20-12)16(22)11-5-8-13(9-6-11)21(23)24/h5-10H,2-4,19H2,1H3
InChIKeyPDYLHXNPYFFDCW-UHFFFAOYSA-N
XLogP4.36
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
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 (3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone (CID 23800286) is (3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone is CCCCc1ccc2c(N)c(C(=O)c3ccc([N+](=O)[O-])cc3)sc2n1.
What is the InChIKey of (3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone?
The InChIKey is PDYLHXNPYFFDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-2-3-4-12-7-10-14-15(19)17(25-18(14)20-12)16(22)11-5-8-13(9-6-11)21(23)24/h5-10H,2-4,19H2,1H3.
What are the key properties of (3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone?
(3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone has a molecular weight of 355.42 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 23800286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).