tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate

C23H25ClN2O4S — CID 59355902

IUPACtert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)sc2[nH]1
InChIInChI=1S/C23H25ClN2O4S/c1-23(2,3)30-20(27)12-29-11-16-15-7-5-4-6-13(15)8-17(16)25-21(28)18-9-14-10-19(24)31-22(14)26-18/h4-7,9-10,16-17,26H,8,11-12H2,1-3H3,(H,25,28)/t16-,17-/m1/s1
InChIKeyYKCROERGPAWESX-IAGOWNOFSA-N
MW460.98 g/mol
LogP4.68
Rot. Bonds6

About tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate

tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate (PubChem CID 59355902) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate
PubChem CID59355902
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Nametert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)sc2[nH]1
InChIInChI=1S/C23H25ClN2O4S/c1-23(2,3)30-20(27)12-29-11-16-15-7-5-4-6-13(15)8-17(16)25-21(28)18-9-14-10-19(24)31-22(14)26-18/h4-7,9-10,16-17,26H,8,11-12H2,1-3H3,(H,25,28)/t16-,17-/m1/s1
InChIKeyYKCROERGPAWESX-IAGOWNOFSA-N
XLogP4.68
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate (CID 59355902) is tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate is CC(C)(C)OC(=O)COC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)sc2[nH]1.
What is the InChIKey of tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate?
The InChIKey is YKCROERGPAWESX-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-23(2,3)30-20(27)12-29-11-16-15-7-5-4-6-13(15)8-17(16)25-21(28)18-9-14-10-19(24)31-22(14)26-18/h4-7,9-10,16-17,26H,8,11-12H2,1-3H3,(H,25,28)/t16-,17-/m1/s1.
What are the key properties of tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate?
tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate has a molecular weight of 460.98 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1R,2R)-2-[(2-chloro-6H-thieno[2,3-b]pyrrole-5-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]methoxy]acetate is sourced from PubChem (CID 59355902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).