tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate

C24H22ClN3O2S — CID 102469536

IUPACtert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1Cl)[C@H]1CSc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C24H22ClN3O2S/c1-24(2,3)30-23(29)28-22(16-8-4-6-10-19(16)25)18-14-31-20-11-7-5-9-17(20)21(18)15(12-26)13-27/h4-11,18,22H,14H2,1-3H3,(H,28,29)/t18-,22-/m0/s1
InChIKeySGIJIAFHDCJURT-AVRDEDQJSA-N
MW451.98 g/mol
LogP6.13
Rot. Bonds3

About tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate

tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate (PubChem CID 102469536) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate
PubChem CID102469536
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC Nametert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1Cl)[C@H]1CSc2ccccc2C1=C(C#N)C#N
InChIInChI=1S/C24H22ClN3O2S/c1-24(2,3)30-23(29)28-22(16-8-4-6-10-19(16)25)18-14-31-20-11-7-5-9-17(20)21(18)15(12-26)13-27/h4-11,18,22H,14H2,1-3H3,(H,28,29)/t18-,22-/m0/s1
InChIKeySGIJIAFHDCJURT-AVRDEDQJSA-N
XLogP6.13
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate (CID 102469536) is tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1Cl)[C@H]1CSc2ccccc2C1=C(C#N)C#N.
What is the InChIKey of tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate?
The InChIKey is SGIJIAFHDCJURT-AVRDEDQJSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-24(2,3)30-23(29)28-22(16-8-4-6-10-19(16)25)18-14-31-20-11-7-5-9-17(20)21(18)15(12-26)13-27/h4-11,18,22H,14H2,1-3H3,(H,28,29)/t18-,22-/m0/s1.
What are the key properties of tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate?
tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate has a molecular weight of 451.98 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-(2-chlorophenyl)-[(3S)-4-(dicyanomethylidene)-2,3-dihydrothiochromen-3-yl]methyl]carbamate is sourced from PubChem (CID 102469536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).