tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate

C20H19N5O3S2 — CID 167763095

IUPACtert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2sc(C(=O)Nc3n[nH]c(-c4cccs4)n3)cc2c1
InChIInChI=1S/C20H19N5O3S2/c1-20(2,3)28-19(27)21-12-6-7-13-11(9-12)10-15(30-13)17(26)23-18-22-16(24-25-18)14-5-4-8-29-14/h4-10H,1-3H3,(H,21,27)(H2,22,23,24,25,26)
InChIKeyVVWNIHYCJFFTSN-UHFFFAOYSA-N
MW441.54 g/mol
LogP5.35
Rot. Bonds4

About tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate

tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate (PubChem CID 167763095) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate
PubChem CID167763095
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC Nametert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2sc(C(=O)Nc3n[nH]c(-c4cccs4)n3)cc2c1
InChIInChI=1S/C20H19N5O3S2/c1-20(2,3)28-19(27)21-12-6-7-13-11(9-12)10-15(30-13)17(26)23-18-22-16(24-25-18)14-5-4-8-29-14/h4-10H,1-3H3,(H,21,27)(H2,22,23,24,25,26)
InChIKeyVVWNIHYCJFFTSN-UHFFFAOYSA-N
XLogP5.35
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate (CID 167763095) is tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2sc(C(=O)Nc3n[nH]c(-c4cccs4)n3)cc2c1.
What is the InChIKey of tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate?
The InChIKey is VVWNIHYCJFFTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c1-20(2,3)28-19(27)21-12-6-7-13-11(9-12)10-15(30-13)17(26)23-18-22-16(24-25-18)14-5-4-8-29-14/h4-10H,1-3H3,(H,21,27)(H2,22,23,24,25,26).
What are the key properties of tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate?
tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate has a molecular weight of 441.54 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate is sourced from PubChem (CID 167763095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).