tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate

C20H21N3O3S — CID 121275899

IUPACtert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate
SMILESCC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)OC(C)(C)C)ccc3s2)c1
InChIInChI=1S/C20H21N3O3S/c1-11(24)13-8-15(18(21)22-10-13)17-9-12-7-14(5-6-16(12)27-17)23-19(25)26-20(2,3)4/h5-10H,1-4H3,(H2,21,22)(H,23,25)
InChIKeyNOKWEVQAASOUAU-UHFFFAOYSA-N
MW383.47 g/mol
LogP5.10
Rot. Bonds3

About tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate

tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate (PubChem CID 121275899) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate
PubChem CID121275899
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nametert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate
SMILESCC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)OC(C)(C)C)ccc3s2)c1
InChIInChI=1S/C20H21N3O3S/c1-11(24)13-8-15(18(21)22-10-13)17-9-12-7-14(5-6-16(12)27-17)23-19(25)26-20(2,3)4/h5-10H,1-4H3,(H2,21,22)(H,23,25)
InChIKeyNOKWEVQAASOUAU-UHFFFAOYSA-N
XLogP5.10
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.47
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-amino-5-[5-[(2-fluoro-5-methylbenzoyl)amino]-1-benzothiophen-2-yl]pyridine-3-carboxylate
CID 121267893
tert-butyl N-[2-[3-(6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-benzothiophen-5-yl]carbamate
CID 166324994
tert-butyl N-(2-acetyl-4-pyridinyl)carbamate
CID 69108642
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylic acid
CID 142617172
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336
tert-butyl N-[3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-methylphenyl]carbamate;methane
CID 156752068
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[4-(2-amino-4-pyridinyl)phenyl]carbamate
CID 140874182
tert-butyl N-[2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)carbamoyl]-1-benzothiophen-5-yl]carbamate
CID 167763095
tert-butyl N-(7-hydroxynaphthalen-2-yl)carbamate
CID 59683245
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl N-(3-acetyl-4-hydroxyphenyl)carbamate
CID 18782933

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate (CID 121275899) is tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate is CC(=O)c1cnc(N)c(-c2cc3cc(NC(=O)OC(C)(C)C)ccc3s2)c1.
What is the InChIKey of tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate?
The InChIKey is NOKWEVQAASOUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-11(24)13-8-15(18(21)22-10-13)17-9-12-7-14(5-6-16(12)27-17)23-19(25)26-20(2,3)4/h5-10H,1-4H3,(H2,21,22)(H,23,25).
What are the key properties of tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate?
tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate has a molecular weight of 383.47 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-acetyl-2-amino-3-pyridinyl)-1-benzothiophen-5-yl]carbamate is sourced from PubChem (CID 121275899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).