tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate

C22H21N3O2S2 — CID 102469537

IUPACtert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1cccs1)[C@@H]1CSc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C22H21N3O2S2/c1-22(2,3)27-21(26)25-20(18-9-6-10-28-18)16-13-29-17-8-5-4-7-15(17)19(16)14(11-23)12-24/h4-10,16,20H,13H2,1-3H3,(H,25,26)/t16-,20-/m1/s1
InChIKeyXGDGJVSFZMKIGB-OXQOHEQNSA-N
MW423.56 g/mol
LogP5.54
Rot. Bonds3

About tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate

tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate (PubChem CID 102469537) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate
PubChem CID102469537
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Nametert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1cccs1)[C@@H]1CSc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C22H21N3O2S2/c1-22(2,3)27-21(26)25-20(18-9-6-10-28-18)16-13-29-17-8-5-4-7-15(17)19(16)14(11-23)12-24/h4-10,16,20H,13H2,1-3H3,(H,25,26)/t16-,20-/m1/s1
InChIKeyXGDGJVSFZMKIGB-OXQOHEQNSA-N
XLogP5.54
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-(4-fluorophenyl)methyl]carbamate
CID 102469529
tert-butyl N-[(3R)-3-[4-[[(4-fluorophenyl)-thiophen-3-ylmethyl]amino]piperidin-1-yl]butyl]carbamate
CID 68970757
methyl N-(3-phenyl-1-thiophen-2-ylpropyl)carbamate
CID 11022135
tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
CID 16059525
tert-butyl N-[[4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-phenylmethyl]carbamate
CID 73228760
tert-butyl N-[(R)-(2-chlorophenyl)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate
CID 102469535
tert-butyl N-[(S)-[1-(dicyanomethylidene)-3,4-dihydro-2H-naphthalen-2-yl]-thiophen-2-ylmethyl]carbamate
CID 134939935
tert-butyl N-[(1R,2E,4E)-5-phenyl-1-thiophen-2-ylpenta-2,4-dienyl]carbamate
CID 134954244
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate
CID 134954384
tert-butyl N-[(E)-3-phenyl-1-thiophen-2-ylprop-2-enyl]carbamate
CID 134962959
tert-butyl N-[1-(4-cyanophenyl)-2-thiophen-2-ylethyl]carbamate
CID 154715091
tert-butyl N-[(2R)-2-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]thiophen-3-yl]-1,2-dihydronaphthalen-1-yl]carbamate
CID 162398307

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate (CID 102469537) is tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1cccs1)[C@@H]1CSc2ccccc2C1=C(C#N)C#N.
What is the InChIKey of tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate?
The InChIKey is XGDGJVSFZMKIGB-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-22(2,3)27-21(26)25-20(18-9-6-10-28-18)16-13-29-17-8-5-4-7-15(17)19(16)14(11-23)12-24/h4-10,16,20H,13H2,1-3H3,(H,25,26)/t16-,20-/m1/s1.
What are the key properties of tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate?
tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate has a molecular weight of 423.56 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-[(3R)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]-thiophen-2-ylmethyl]carbamate is sourced from PubChem (CID 102469537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).