N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide

C16H17N3O2S2 — CID 91630832

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCC(O)c1csc2ccccc12
InChIInChI=1S/C16H17N3O2S2/c1-2-5-12-15(23-19-18-12)16(21)17-8-13(20)11-9-22-14-7-4-3-6-10(11)14/h3-4,6-7,9,13,20H,2,5,8H2,1H3,(H,17,21)
InChIKeyHXZOLRKVUCSDJX-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.17
Rot. Bonds6

About N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide (PubChem CID 91630832) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide
PubChem CID91630832
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCC(O)c1csc2ccccc12
InChIInChI=1S/C16H17N3O2S2/c1-2-5-12-15(23-19-18-12)16(21)17-8-13(20)11-9-22-14-7-4-3-6-10(11)14/h3-4,6-7,9,13,20H,2,5,8H2,1H3,(H,17,21)
InChIKeyHXZOLRKVUCSDJX-UHFFFAOYSA-N
XLogP3.17
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide (CID 91630832) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NCC(O)c1csc2ccccc12.
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is HXZOLRKVUCSDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-2-5-12-15(23-19-18-12)16(21)17-8-13(20)11-9-22-14-7-4-3-6-10(11)14/h3-4,6-7,9,13,20H,2,5,8H2,1H3,(H,17,21).
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 347.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 91630832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).