tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate

C30H30FN3O4S — CID 67531130

IUPACtert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc(C(=O)c2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)sc3c2ccc(=O)n3-c2ccccc2)ccc1F
InChIInChI=1S/C30H30FN3O4S/c1-18-16-19(10-12-23(18)31)26(36)25-22-11-13-24(35)34(21-8-6-5-7-9-21)28(22)39-27(25)32-20-14-15-33(17-20)29(37)38-30(2,3)4/h5-13,16,20,32H,14-15,17H2,1-4H3/t20-/m0/s1
InChIKeyDZCBDUSFFCQFTG-FQEVSTJZSA-N
MW547.65 g/mol
LogP6.15
Rot. Bonds5

About tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 67531130) has the molecular formula C30H30FN3O4S and a molecular weight of 547.65 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate
PubChem CID67531130
Molecular FormulaC30H30FN3O4S
Molecular Weight547.65 g/mol
Exact Mass547.19
IUPAC Nametert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate
SMILESCc1cc(C(=O)c2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)sc3c2ccc(=O)n3-c2ccccc2)ccc1F
InChIInChI=1S/C30H30FN3O4S/c1-18-16-19(10-12-23(18)31)26(36)25-22-11-13-24(35)34(21-8-6-5-7-9-21)28(22)39-27(25)32-20-14-15-33(17-20)29(37)38-30(2,3)4/h5-13,16,20,32H,14-15,17H2,1-4H3/t20-/m0/s1
InChIKeyDZCBDUSFFCQFTG-FQEVSTJZSA-N
XLogP6.15
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate is Cc1cc(C(=O)c2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)sc3c2ccc(=O)n3-c2ccccc2)ccc1F.
What is the InChIKey of tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is DZCBDUSFFCQFTG-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30FN3O4S/c1-18-16-19(10-12-23(18)31)26(36)25-22-11-13-24(35)34(21-8-6-5-7-9-21)28(22)39-27(25)32-20-14-15-33(17-20)29(37)38-30(2,3)4/h5-13,16,20,32H,14-15,17H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 547.65 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[3-(4-fluoro-3-methylbenzoyl)-6-oxo-7-phenylthieno[2,3-b]pyridin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67531130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).