[1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid

C28H27N3O4S — CID 67533187

IUPAC[1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CN(c2sc3c(ccc(=O)n3-c3ccccc3)c2C(=O)c2ccccc2)C1
InChIInChI=1S/C28H27N3O4S/c1-28(2,3)31(27(34)35)20-16-29(17-20)26-23(24(33)18-10-6-4-7-11-18)21-14-15-22(32)30(25(21)36-26)19-12-8-5-9-13-19/h4-15,20H,16-17H2,1-3H3,(H,34,35)
InChIKeyNHMFJORBZJFBIK-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.25
Rot. Bonds5

About [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid

[1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid (PubChem CID 67533187) has the molecular formula C28H27N3O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid
PubChem CID67533187
Molecular FormulaC28H27N3O4S
Molecular Weight501.61 g/mol
Exact Mass501.17
IUPAC Name[1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CN(c2sc3c(ccc(=O)n3-c3ccccc3)c2C(=O)c2ccccc2)C1
InChIInChI=1S/C28H27N3O4S/c1-28(2,3)31(27(34)35)20-16-29(17-20)26-23(24(33)18-10-6-4-7-11-18)21-14-15-22(32)30(25(21)36-26)19-12-8-5-9-13-19/h4-15,20H,16-17H2,1-3H3,(H,34,35)
InChIKeyNHMFJORBZJFBIK-UHFFFAOYSA-N
XLogP5.25
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl-[1-[3-(2,4-difluoroanilino)-6-oxo-7-phenylthieno[2,3-b]pyridine-2-carbonyl]azetidin-3-yl]carbamic acid
CID 66970737
2-(Azetidin-3-ylamino)-3-benzoyl-7-(2,6-difluorophenyl)thieno[2,3-b]pyridin-6-one
CID 67530875
2-(Azetidin-3-ylamino)-7-(2,6-difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)thieno[2,3-b]pyridin-6-one
CID 67530886
4-[[6-Oxo-7-phenyl-3-[3-(trifluoromethyl)benzoyl]thieno[2,3-b]pyridin-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 67531112
tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate
CID 67531130
(3S)-2-tert-butyl-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylic acid
CID 67531131
3-[[7-(2,6-Difluorophenyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
CID 67531180
3-[[7-(Cyclopropylmethyl)-3-(4-fluoro-3-methylbenzoyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
CID 67531209
3-[[3-Benzoyl-7-(2,6-difluorophenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
CID 67531274
3-(4-Fluoro-3-methylbenzoyl)-2-[(1-methylazetidin-3-yl)amino]-7-phenylthieno[2,3-b]pyridin-6-one
CID 67531546
3-[[3-(4-Fluoro-3-methylbenzoyl)-7-(4-methylphenyl)-6-oxothieno[2,3-b]pyridin-2-yl]amino]azetidine-1-carboxylic acid
CID 67531598
3-(4-fluoro-3-methylbenzoyl)-2-[[(3R)-1-methylpyrrolidin-3-yl]amino]-7-phenylthieno[2,3-b]pyridin-6-one
CID 67531710

Frequently Asked Questions

What is the IUPAC name of [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid?
The IUPAC name of [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid (CID 67533187) is [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid?
The canonical SMILES for [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)C1CN(c2sc3c(ccc(=O)n3-c3ccccc3)c2C(=O)c2ccccc2)C1.
What is the InChIKey of [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid?
The InChIKey is NHMFJORBZJFBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4S/c1-28(2,3)31(27(34)35)20-16-29(17-20)26-23(24(33)18-10-6-4-7-11-18)21-14-15-22(32)30(25(21)36-26)19-12-8-5-9-13-19/h4-15,20H,16-17H2,1-3H3,(H,34,35).
What are the key properties of [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid?
[1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid has a molecular weight of 501.61 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-benzoyl-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl)azetidin-3-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67533187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).