N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline

C16H19N3O4S2 — CID 133404846

IUPACN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NCCN2CCc3sccc3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S2/c1-25(22,23)16-10-13(2-3-14(16)19(20)21)17-6-8-18-7-4-15-12(11-18)5-9-24-15/h2-3,5,9-10,17H,4,6-8,11H2,1H3
InChIKeyFFNWGBVMCRPKKZ-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.53
Rot. Bonds6

About N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline (PubChem CID 133404846) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
PubChem CID133404846
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC NameN-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
SMILESCS(=O)(=O)c1cc(NCCN2CCc3sccc3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O4S2/c1-25(22,23)16-10-13(2-3-14(16)19(20)21)17-6-8-18-7-4-15-12(11-18)5-9-24-15/h2-3,5,9-10,17H,4,6-8,11H2,1H3
InChIKeyFFNWGBVMCRPKKZ-UHFFFAOYSA-N
XLogP2.53
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline?
The IUPAC name of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline (CID 133404846) is N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline?
The canonical SMILES for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline is CS(=O)(=O)c1cc(NCCN2CCc3sccc3C2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline?
The InChIKey is FFNWGBVMCRPKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-25(22,23)16-10-13(2-3-14(16)19(20)21)17-6-8-18-7-4-15-12(11-18)5-9-24-15/h2-3,5,9-10,17H,4,6-8,11H2,1H3.
What are the key properties of N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline?
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline has a molecular weight of 381.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-methylsulfonyl-4-nitroaniline is sourced from PubChem (CID 133404846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).