[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate

C20H22N2O5S — CID 8943685

IUPAC[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C20H22N2O5S/c1-11(17(23)21-19(25)22-20(2,3)4)27-18(24)15-9-12-10-26-14-8-6-5-7-13(14)16(12)28-15/h5-9,11H,10H2,1-4H3,(H2,21,22,23,25)/t11-/m1/s1
InChIKeyBGBXFQUZXISUMK-LLVKDONJSA-N
MW402.47 g/mol
LogP3.48
Rot. Bonds3

About [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate

[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate (PubChem CID 8943685) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
PubChem CID8943685
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
SMILESC[C@@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C20H22N2O5S/c1-11(17(23)21-19(25)22-20(2,3)4)27-18(24)15-9-12-10-26-14-8-6-5-7-13(14)16(12)28-15/h5-9,11H,10H2,1-4H3,(H2,21,22,23,25)/t11-/m1/s1
InChIKeyBGBXFQUZXISUMK-LLVKDONJSA-N
XLogP3.48
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate with MolForge

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Related Compounds

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253138
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943601
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620164
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104059
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943607
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 8943507
[2-(tert-butylamino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253097
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620800
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7620878
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 16512780
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7619278
2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid
CID 119199749

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The IUPAC name of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate (CID 8943685) is [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The canonical SMILES for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate is C[C@@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
The InChIKey is BGBXFQUZXISUMK-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-11(17(23)21-19(25)22-20(2,3)4)27-18(24)15-9-12-10-26-14-8-6-5-7-13(14)16(12)28-15/h5-9,11H,10H2,1-4H3,(H2,21,22,23,25)/t11-/m1/s1.
What are the key properties of [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate?
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate has a molecular weight of 402.47 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4H-thieno[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 8943685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).